Benzyl (s)-(4-oxobutan-2-yl)carbamate

C12H15NO3 — CID 11321991

IUPACbenzyl N-[(2S)-4-oxobutan-2-yl]carbamate
SMILESC[C@@H](CC=O)NC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C12H15NO3/c1-10(7-8-14)13-12(15)16-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,15)/t10-/m0/s1
InChIKeyGCNIBYAYUBSQCC-JTQLQIEISA-N
MW221.25 g/mol
LogP1.30
Rot. Bonds6

About Benzyl (s)-(4-oxobutan-2-yl)carbamate

Benzyl (s)-(4-oxobutan-2-yl)carbamate (PubChem CID 11321991) has the molecular formula C12H15NO3 and a molecular weight of 221.25 g/mol. Its IUPAC name is benzyl N-[(2S)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound NameBenzyl (s)-(4-oxobutan-2-yl)carbamate
PubChem CID11321991
Molecular FormulaC12H15NO3
Molecular Weight221.25 g/mol
Exact Mass221.11
IUPAC Namebenzyl N-[(2S)-4-oxobutan-2-yl]carbamate
SMILESC[C@@H](CC=O)NC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C12H15NO3/c1-10(7-8-14)13-12(15)16-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,15)/t10-/m0/s1
InChIKeyGCNIBYAYUBSQCC-JTQLQIEISA-N
XLogP1.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity224

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Benzyl (s)-(4-oxobutan-2-yl)carbamate?
The IUPAC name of Benzyl (s)-(4-oxobutan-2-yl)carbamate (CID 11321991) is benzyl N-[(2S)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for Benzyl (s)-(4-oxobutan-2-yl)carbamate?
The canonical SMILES for Benzyl (s)-(4-oxobutan-2-yl)carbamate is C[C@@H](CC=O)NC(=O)OCC1=CC=CC=C1.
What is the InChIKey of Benzyl (s)-(4-oxobutan-2-yl)carbamate?
The InChIKey is GCNIBYAYUBSQCC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3/c1-10(7-8-14)13-12(15)16-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,13,15)/t10-/m0/s1.
What are the key properties of Benzyl (s)-(4-oxobutan-2-yl)carbamate?
Benzyl (s)-(4-oxobutan-2-yl)carbamate has a molecular weight of 221.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl (s)-(4-oxobutan-2-yl)carbamate is sourced from PubChem (CID 11321991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).