benzyl N-(3-oxobutyl)carbamate

C12H15NO3 — CID 11368024

IUPACbenzyl N-(3-oxobutyl)carbamate
SMILESCC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)
InChIKeyQVWVVHRNMKYYBJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds5

About benzyl N-(3-oxobutyl)carbamate

benzyl N-(3-oxobutyl)carbamate (PubChem CID 11368024) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is benzyl N-(3-oxobutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-oxobutyl)carbamate
PubChem CID11368024
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebenzyl N-(3-oxobutyl)carbamate
SMILESCC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO3/c1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)
InChIKeyQVWVVHRNMKYYBJ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-oxobutyl)carbamate?
The IUPAC name of benzyl N-(3-oxobutyl)carbamate (CID 11368024) is benzyl N-(3-oxobutyl)carbamate.
What is the SMILES notation for benzyl N-(3-oxobutyl)carbamate?
The canonical SMILES for benzyl N-(3-oxobutyl)carbamate is CC(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-oxobutyl)carbamate?
The InChIKey is QVWVVHRNMKYYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-10(14)7-8-13-12(15)16-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15).
What are the key properties of benzyl N-(3-oxobutyl)carbamate?
benzyl N-(3-oxobutyl)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-(3-oxobutyl)carbamate is sourced from PubChem (CID 11368024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).