Benzyl (3-oxocyclobutyl)carbamate

HCID 19794323

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Basic information

CAS: 130369-36-7
Standard SMILES: O=C1CC(NC(=O)OCc2ccccc2)C1
InChIKey: PSAMWNBBHLUISE-UHFFFAOYSA-N
Molecular formula: C12H13NO3
Average molar mass: 219.24 g/mol
Monoisotopic mass: 219.08954328

Names & identifiers

Preferred name: Benzyl (3-oxocyclobutyl)carbamate
IUPAC: benzyl N-(3-oxocyclobutyl)carbamate
English name: Benzyl 3-oxocyclobutylcarbamate
Molecular formula: C12H13NO3
Molecular weight: 219.24

Names & synonyms

130369-36-7BENZYL (3-OXOCYCLOBUTYL)CARBAMATEDTXSID50599999RefChem:328368DTXCID00550757Benzyl 3-oxocyclobutylcarbamatebenzyl N-(3-oxocyclobutyl)carbamate3-Z-Amino-cyclobutanoneMFCD13152267N-(Benzyloxycarbonyl)-3-amino-1-cyclobutanoneBenzyl(3-oxocyclobutyl)carbamateCarbamic acid, N-(3-oxocyclobutyl)-, phenylmethyl ester

Show more names

(3-Oxocyclobutyl)carbamic acid phenylmethyl ester3-Z-amino-cyclobutanone, 98%3-Aminocyclobutanone, N-CBZ protectedPhenylmethyl N-(3-oxocyclobutyl)carbamateBenzyl 3-oxocyclobutylcarbamate - [B12364]3-Aminocyclobutanone, N-CBZ protected 97%

(3-Oxo-cyclobutyl)-carbamic acid benzyl ester3-(Cbz-amino)cyclobutanoneCarbamic acid, N-(3-oxocySCHEMBL359650orb3143802PSAMWNBBHLUISE-UHFFFAOYSA-NTYD-03140AKOS015855269

Database identifiers

CAS: 130369-36-7
PubChem CID: 19794323
DTXSID: DTXSID50599999

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 263

Physicochemical properties

Boiling point: 403.3 · 403.3±44.0 °C(Predicted)
Density: 1.22 · 1.22
storage temp.: 2 · 2-8°C
pka: 11.39 · 11.39±0.20(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C12H13NO3/c14-11-6-10(7-11)13-12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)
InChIKey: PSAMWNBBHLUISE-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)NC1CC(=O)C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 301 · P301+P330+P331-P312-P280-P302+P352-P304+P340
HS Code: 2922498590 · 2922498590