methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate

C13H17NO3 — CID 164938680

IUPACmethyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
SMILESCOC(=O)NC(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO3/c1-9(2)11(14-13(16)17-3)12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)
InChIKeyVJKJSHPLAFGLPP-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.25
Rot. Bonds4

About methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate

methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate (PubChem CID 164938680) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
PubChem CID164938680
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
SMILESCOC(=O)NC(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO3/c1-9(2)11(14-13(16)17-3)12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)
InChIKeyVJKJSHPLAFGLPP-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
methyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 766450
2-amino-N-[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]acetamide
CID 141277075
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
methyl N-[(1S)-1-anilino-2-oxo-2-phenylethyl]carbamate
CID 7085514
(2S,3S)-3-[[(2S)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 18741174
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
methyl N-(2-benzoyl-3-oxo-3-phenylpropanoyl)carbamate
CID 15153385
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
propan-2-yl N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 139904871

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate?
The IUPAC name of methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate (CID 164938680) is methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate.
What is the SMILES notation for methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate?
The canonical SMILES for methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate is COC(=O)NC(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate?
The InChIKey is VJKJSHPLAFGLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)11(14-13(16)17-3)12(15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16).
What are the key properties of methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate?
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate has a molecular weight of 235.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate is sourced from PubChem (CID 164938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).