(3-oxo-4-phenylbutan-2-yl)carbamic acid

C11H13NO3 — CID 67239937

IUPAC(3-oxo-4-phenylbutan-2-yl)carbamic acid
SMILESCC(NC(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(12-11(14)15)10(13)7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,14,15)
InChIKeyROOVBSRJTUJJMX-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.45
Rot. Bonds4

About (3-oxo-4-phenylbutan-2-yl)carbamic acid

(3-oxo-4-phenylbutan-2-yl)carbamic acid (PubChem CID 67239937) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3-oxo-4-phenylbutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(3-oxo-4-phenylbutan-2-yl)carbamic acid
PubChem CID67239937
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3-oxo-4-phenylbutan-2-yl)carbamic acid
SMILESCC(NC(=O)O)C(=O)Cc1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(12-11(14)15)10(13)7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,14,15)
InChIKeyROOVBSRJTUJJMX-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(methylamino)-1-phenylbutan-2-one
CID 116564854
(4,4-dimethyl-2-oxo-1-phenylpentan-3-yl)carbamic acid
CID 69102432
(3-oxo-4-pyridin-2-ylbutan-2-yl)carbamic acid
CID 67240305
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
CID 23519310
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4-phenylbutan-2-yl)carbamic acid?
The IUPAC name of (3-oxo-4-phenylbutan-2-yl)carbamic acid (CID 67239937) is (3-oxo-4-phenylbutan-2-yl)carbamic acid.
What is the SMILES notation for (3-oxo-4-phenylbutan-2-yl)carbamic acid?
The canonical SMILES for (3-oxo-4-phenylbutan-2-yl)carbamic acid is CC(NC(=O)O)C(=O)Cc1ccccc1.
What is the InChIKey of (3-oxo-4-phenylbutan-2-yl)carbamic acid?
The InChIKey is ROOVBSRJTUJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(12-11(14)15)10(13)7-9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,14,15).
What are the key properties of (3-oxo-4-phenylbutan-2-yl)carbamic acid?
(3-oxo-4-phenylbutan-2-yl)carbamic acid has a molecular weight of 207.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4-phenylbutan-2-yl)carbamic acid is sourced from PubChem (CID 67239937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).