CAS 15761-39-4 1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid (HCID 268472)

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Basic information

CAS: 15761-39-4
Standard SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)O
InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N
Molecular formula: C10H17NO4
Average molar mass: 215.25 g/mol

Names & identifiers

Preferred name: 1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
English name: Boc-DL-Pro-OH
Molecular formula: C10H17NO4
Molecular weight: 215.25

Names & synonyms

59433-50-01-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid1-((tert-butoxy)carbonyl)pyrrolidine-2-carboxylic acidRefChem:419121854-296-9Boc-DL-Pro-OH1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acidN-Boc-DL-proline1-(tert-Butoxycarbonyl)prolineBOC-DL-ProlineMFCD005209151-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Show more names

NSC 108689AKOS 91525Boc-DL-ProN-Boc-DL-proline,98%REF DUPL: Boc-DL-Pro-OHBOC-DL-PRO-OH USP/EP/BP

Pyrrolidine-1,2-Dicarboxylic Acid 1-Tert-Butyl EsterSCHEMBL67045HMS3343H1191716-96-0AB01652BS-4221N-(TERT-BUTOXYCARBONYL)PYRROLIDINE-2-CARBOXYLIC ACIDM03315

Database identifiers

CAS: 15761-39-4、37784-17-1、59433-50-0、91716-96-0
PubChem CID: 268472
ChEMBL: CHEMBL1702785

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 269

Physicochemical properties

Melting point: 133 · 133-135°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
pka: 4.01 · 4.01±0.20(Predicted)
Appearance: White to off-white Powder
optical activity: Consistent with structure
InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC1C(O)=O
CAS DataBase Reference: 59433 · 59433-50-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.