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

C13H17NO3 — CID 87659192

IUPAC[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate
SMILESCC(C)(C[C@@H](C=O)OC(N)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,10-6-4-3-5-7-10)8-11(9-15)17-12(14)16/h3-7,9,11H,8H2,1-2H3,(H2,14,16)/t11-/m0/s1
InChIKeyKDVHGXIMZMIJFD-NSHDSACASA-N
MW235.28 g/mol
LogP2.02
Rot. Bonds5

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

[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate (PubChem CID 87659192) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate
PubChem CID87659192
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate
SMILESCC(C)(C[C@@H](C=O)OC(N)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,10-6-4-3-5-7-10)8-11(9-15)17-12(14)16/h3-7,9,11H,8H2,1-2H3,(H2,14,16)/t11-/m0/s1
InChIKeyKDVHGXIMZMIJFD-NSHDSACASA-N
XLogP2.02
TPSA69.39 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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
[(2R)-1-oxo-3-phenylmethoxypropan-2-yl] carbamate
CID 175249859
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
methyl (2S)-2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 43786736
methyl 2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 60781932
2,4,6,8-tetramethyl-2,8-diphenylnonan-5-one
CID 150218147
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
1,1-diphenylethyl carbamate
CID 20976713
(2R)-2,4-dimethyl-4-phenylpentan-1-amine
CID 42077880
[(2R)-1-methoxy-3-oxopropan-2-yl] carbamate
CID 175397204

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate?
The IUPAC name of [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate (CID 87659192) is [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate?
The canonical SMILES for [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate is CC(C)(C[C@@H](C=O)OC(N)=O)c1ccccc1.
What is the InChIKey of [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate?
The InChIKey is KDVHGXIMZMIJFD-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,10-6-4-3-5-7-10)8-11(9-15)17-12(14)16/h3-7,9,11H,8H2,1-2H3,(H2,14,16)/t11-/m0/s1.
What are the key properties of [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate?
[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate has a molecular weight of 235.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate is sourced from PubChem (CID 87659192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).