Basic information
- CAS
59378-75-5- Standard SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)[O-])C1- InChIKey
HRMRQBJUFWFQLX-SSDOTTSWSA-M- Molecular formula
- C10H16NO4-
- Average molar mass
- 214.24 g/mol
- Monoisotopic mass
- 214.10793299
Names & identifiers
- Preferred name
- 1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (R)-
- IUPAC
- (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
- English name
- 1-Boc-pyrrolidine-3-carboxylic acid
- Molecular formula
- C10H17NO4
- Molecular weight
- 215.25
Names & synonyms
1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (R)-DTXSID40974791AKOS0281091191-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylate(3R)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylate1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-3-CARBOXYLIC ACID1-N-BOC-BELTA-PROLINEBOC-1-PYRROLIDINE-3-CARBOXYLIC ACIDN-BOC-PYRROLIDINE-3-CARBOXYLIC ACID1-N-BOC-BETA-PROLINEDaclatasvir Impurity-P3-CARBOXY-1-BOC-PYRROLIDINE
Show more names
1-Boc-pyrrolidine-3-carbo...Benzyl-1-piperazine carbonateN-Boc-pyrrolidine-3-carboxylate
Database identifiers
- CAS
59378-75-5- PubChem CID
- 35549367
- DTXSID
DTXSID40974791
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- -1
- Complexity
- 264
Physicochemical properties
- Melting point
- 133 · 133-138 °C
- Boiling point
- 337.2 · 337.2±35.0 °C(Predicted)
- Density
- 1.201 · 1.201±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Chloroform
- form
- powder to crystal
- pka
- 4.47 · 4.47±0.20(Predicted)
- color
- White to Light yellow to Light orange
- optical activity
- 0.033 ° · 0.033°(C=0.01g/ml CHCL3)
- InChI
- InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
- InChIKey
- HRMRQBJUFWFQLX-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(C(O)=O)C1
- CAS DataBase Reference
- 59378 · 59378-75-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29339900
- risk_code
- 36/37/38-50/53-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS09
- hazard_code
- Xi,N
- safety_code
- 26-36/37/39-61-60-39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- packing_group
- Ⅲ
- Hazard statements
- H318-H400
- Hazard Classifications
- Aquatic Acute 1Eye Dam. 1
- Precautionary statements
- P273-P280-P305+P351+P338
Chemistry & industry
Applications
UsesPyrrolidine-1,3-dicarboxylic Acid 1-tert-Butyl Ester is a reactant used in the synthesis of potent and highly selective ERK1,2 inhibitors.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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