Basic information
- CAS
203866-13-1- Standard SMILES
CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O- InChIKey
YGWZXQOYEBWUTH-BQBZGAKWSA-N- Molecular formula
- C10H16FNO4
- Average molar mass
- 233.24 g/mol
- Monoisotopic mass
- 233.10633615
Names & identifiers
- Preferred name
- (2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
- IUPAC
- (2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
- English name
- N-BOC-cis-4-fluoro-L-proline
- Molecular formula
- C10H16FNO4
- Molecular weight
- 233.24
Names & synonyms
(2S,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acidRefChem:3989831-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate606-544-0203866-13-1N-Boc-cis-4-fluoro-L-proline(2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acidMFCD04973957(2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoro-2-pyrrolidinecarboxylic Acid(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acidDTXSID4049242
Show more names
N-Boc-cis-4-F-L-Pro-OH(2S<Boc-4-F-L-Pro-OHBoc-cis-Pro(4-F)-OHBoc-cis-4-F-L-Pro-OHBoc-cis-L-4-FluoroprolineBOC-CIS-4-FLUORO-L-PROLINE(2S,4S)-N-Boc-4-fluoroproline
N-tert-Boc-cis-4-fluoro-L-proline(4S)-1-tert-Butoxycarbonyl-4-fluoro-L-proline(2S,4S)-1-tert-butoxycarbonyl-4-fluoro-pyrrolidine-2-carboxylic acid(2S,4S)-1-Boc-4-fluoro-2-pyrrolidinecarboxylic Acid(4S)-1-(tert-butoxycarbonyl)-4-fluoro-L-proline(2S,4S)-1-(Boc)-4-fluoropyrrolidine-2-carboxylic acid(4S)-1-{[(1,1-dimethylethyl)oxy]carbonyl}-4-fluoro-L-prolineBOC-CIS-4-FLUORO-PRO-OH
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 157 · 157-161.°C
- Boiling point
- 346 · 346.0±42.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- refractive index
- -57 ° · -57 ° (C=1, MeOH)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 3.53 · 3.53±0.40(Predicted)
- color
- White to Almost white
- optical activity
- 22 · [α]22/D 71.0±5°, c = 1 in chloroform
- InChI
- InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
- InChIKey
- YGWZXQOYEBWUTH-BQBZGAKWSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)C[C@@H](F)C[C@H]1C(O)=O
- CAS DataBase Reference
- 203866 · 203866-13-1(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesN-Boc-cis-4-fluoro-L-proline can be used as a substrate in the preparation of:α4β2 Receptor ligands bearing pyrrolidine nucleus.β-Amino pyrrolidine-2-carbonitrile derivatives as possible dipeptidyl peptidase IV (DPP4) inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
14 records
Compound notes
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