methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate

C13H17NO3 — CID 66831258

IUPACmethyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CC(C)=O)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)8-12(14-13(16)17-2)9-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,16)/t12-/m1/s1
InChIKeyLMXSKIOQXZVLNE-GFCCVEGCSA-N
MW235.28 g/mol
LogP1.93
Rot. Bonds5

About methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate

methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 66831258) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID66831258
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CC(C)=O)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)8-12(14-13(16)17-2)9-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,16)/t12-/m1/s1
InChIKeyLMXSKIOQXZVLNE-GFCCVEGCSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
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methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
CID 90853214
(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
CID 121482434
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
CID 86589631
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate (CID 66831258) is methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate is COC(=O)N[C@H](CC(C)=O)Cc1ccccc1.
What is the InChIKey of methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is LMXSKIOQXZVLNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)8-12(14-13(16)17-2)9-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,16)/t12-/m1/s1.
What are the key properties of methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate?
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 235.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 66831258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).