(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid (HCID 22977458)

Names & identifiers

Preferred name: (2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
IUPAC: (2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
English name: N-BOC-4,4-difluoro-L-proline
Molecular formula: C10H15F2NO4
Molecular weight: 251.23

Names & synonyms

(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid(2S)-1-((tert-butoxy)carbonyl)-4,4-difluoropyrrolidine-2-carboxylic acidRefChem:3977571-(1,1-Dimethylethyl) (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate633-844-9203866-15-3N-BOC-4,4-DIFLUORO-L-PROLINE(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acidMFCD030949171,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester, (2S)-SCHEMBL1859921-(TERT-BUTOXYCARBONYL)-4,4-DIFLUORO-L-PROLINE

Show more names

(S)-1-Boc-4,4-difluoropyrrolidine-2-carboxylic acidEOS-60318)-4,4-difLBOC-L-PRO(4,4-DIFLUORO)Boc-4,4-difluoro-L-Pro-OHBOC-4,4-DIFLUORO-L-PROLINE(S)-1-(tert-ButoxycarbonyL(S)-1-Boc-4,4-difluoropyr...

N-(tert-Butoxycarbonyl)-4,4-difluoro-L-proline(2S)-1-tert-butoxycarbonyl-4,4-difluoro-pyrrolidine-2-carboxylic acidFD2039C10H15F2NO4(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acidB4202(S)-1-(tert-Butoxycarbonyl)-4,4-difluoro-2-pyrrolidinecarboxylic AcidN-t-BOC-4,4-Difluoro-L-proline

Database identifiers

CAS: 203866-15-3
PubChem CID: 22977458
DTXSID: DTXSID90629289
EC Number: 633-844-9
Nikkaji: J932.821A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 338

Physicochemical properties

Melting point: 120 · 120-124 °C
Boiling point: 340.4 · 340.4±42.0 °C(Predicted)
Density: 1.31 · 1.31±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.06 · 3.06±0.40(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
optical activity: 22 · [α]22/D -69.0° in chloroform
InChI: InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1
InChIKey: WTMZYKCXBXPVPT-LURJTMIESA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(F)(F)C[C@H]1C(O)=O
CAS DataBase Reference: 203866 · 203866-15-3
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 47 reports by companies from 7 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: 26-36/37
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-4,4-difluoro-L-proline is a reagent used in the preparation of structure-activity relationship and pharmacokinetics of pyrrolotriazines as pan-Aurora kinase inhibitors and anti tumor agents.