methyl N-(3-oxo-1-phenylbutyl)carbamate

C12H15NO3 — CID 16759078

IUPACmethyl N-(3-oxo-1-phenylbutyl)carbamate
SMILESCOC(=O)NC(CC(C)=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(14)8-11(13-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,15)
InChIKeyQRKCOWNGICFRML-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.06
Rot. Bonds4

About methyl N-(3-oxo-1-phenylbutyl)carbamate

methyl N-(3-oxo-1-phenylbutyl)carbamate (PubChem CID 16759078) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl N-(3-oxo-1-phenylbutyl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-oxo-1-phenylbutyl)carbamate
PubChem CID16759078
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl N-(3-oxo-1-phenylbutyl)carbamate
SMILESCOC(=O)NC(CC(C)=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(14)8-11(13-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,15)
InChIKeyQRKCOWNGICFRML-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-oxo-1-phenylbutyl)carbamate?
The IUPAC name of methyl N-(3-oxo-1-phenylbutyl)carbamate (CID 16759078) is methyl N-(3-oxo-1-phenylbutyl)carbamate.
What is the SMILES notation for methyl N-(3-oxo-1-phenylbutyl)carbamate?
The canonical SMILES for methyl N-(3-oxo-1-phenylbutyl)carbamate is COC(=O)NC(CC(C)=O)c1ccccc1.
What is the InChIKey of methyl N-(3-oxo-1-phenylbutyl)carbamate?
The InChIKey is QRKCOWNGICFRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)8-11(13-12(15)16-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,15).
What are the key properties of methyl N-(3-oxo-1-phenylbutyl)carbamate?
methyl N-(3-oxo-1-phenylbutyl)carbamate has a molecular weight of 221.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-oxo-1-phenylbutyl)carbamate is sourced from PubChem (CID 16759078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).