benzyl N-[(2R)-4-oxobutan-2-yl]carbamate

C12H15NO3 — CID 44518077

IUPACbenzyl N-[(2R)-4-oxobutan-2-yl]carbamate
SMILESC[C@H](CC=O)NC(=O)OCc1ccccc1
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-/m1/s1
InChIKeyGCNIBYAYUBSQCC-SNVBAGLBSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds5

About benzyl N-[(2R)-4-oxobutan-2-yl]carbamate

benzyl N-[(2R)-4-oxobutan-2-yl]carbamate (PubChem CID 44518077) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is benzyl N-[(2R)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-4-oxobutan-2-yl]carbamate
PubChem CID44518077
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebenzyl N-[(2R)-4-oxobutan-2-yl]carbamate
SMILESC[C@H](CC=O)NC(=O)OCc1ccccc1
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-/m1/s1
InChIKeyGCNIBYAYUBSQCC-SNVBAGLBSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
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 N-[(2R)-4-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-4-oxobutan-2-yl]carbamate (CID 44518077) is benzyl N-[(2R)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-4-oxobutan-2-yl]carbamate is C[C@H](CC=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-4-oxobutan-2-yl]carbamate?
The InChIKey is GCNIBYAYUBSQCC-SNVBAGLBSA-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-/m1/s1.
What are the key properties of benzyl N-[(2R)-4-oxobutan-2-yl]carbamate?
benzyl N-[(2R)-4-oxobutan-2-yl]carbamate has a molecular weight of 221.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 44518077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).