CAS 121148-00-3 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate (HCID 7009918)

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Basic information

CAS: 121148-00-3
Standard SMILES: COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C
InChIKey: IOLQYMRFIIVPMQ-SFYZADRCSA-N
Molecular formula: C11H20N2O4
Average molar mass: 244.29 g/mol
Monoisotopic mass: 244.14230712

Names & identifiers

Preferred name: 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
IUPAC: 1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
English name: N-Boc-trans-4-amino-L-proline methyl ester
Molecular formula: C11H20N2O4
Molecular weight: 244.29

Names & synonyms

121148-00-31-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylateDTXSID40426588RefChem:235326DTXCID60377422828-192-9N-Boc-trans-4-amino-L-proline methyl ester(2S,4R)-1-tert-butyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylateMFCD018617821-tert-butyl 2-methyl trans-4-aminopyrrolidine-1,2-dicarboxylatetrans-1-tert-Butyl 2-methyl 4-aminopyrrolidine-1,2-dicarboxylate1-(tert-butyl) 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate

Show more names

Boc-tAmp-OMe1-tert-Butyl 2-methyl (2S,4RN-Boc-trans-4-aMino-proline Methyl estertrans-4-Amino-N-Boc-L-proline methyl esterN-Boc-trans-4-amino-L-proline methyl ester-4(2S,4R)-N-Boc-4-amino-L-proline methyl esterN-Boc-trans-4-amino-L-proline methyl ester USP/EP/BP

O1-tert-butyl O2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate396729-84-3(2S,4R)-4-AMINO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 2-METHYL ESTER1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylateMethyl (2S,4R)-1-(tert-butoxycarbonyl)-4-aminopyrrolidine-2-carboxylateMethyl (2S,4R)-4-amino-1-Boc-pyrrolidine-2-carboxylateIOLQYMRFIIVPMQ-SFYZADRCSA-Ntrans-N-Boc-4-amino-L-proline Methyl Ester

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 81.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 311

Physicochemical properties

Boiling point: 320.7 · 320.7±42.0 °C(Predicted)
Density: 1.151 · 1.151±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.05 · 9.05±0.40(Predicted)
Appearance: Off-white to light green Solid
optical activity: -42.5 ° · -42.5°(C=0.01g/ml CHCL3)
InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8+/m1/s1
InChIKey: IOLQYMRFIIVPMQ-SFYZADRCSA-N
SMILES: N1(C(OC(C)(C)C)=O)C[C@H](N)C[C@H]1C(OC)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.