methyl N-[(2S)-1-phenylbutan-2-yl]carbamate

C12H17NO2 — CID 118461048

IUPACmethyl N-[(2S)-1-phenylbutan-2-yl]carbamate
SMILESCC[C@@H](Cc1ccccc1)NC(=O)OC
InChIInChI=1S/C12H17NO2/c1-3-11(13-12(14)15-2)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyJGNZOZAYMXYPEW-NSHDSACASA-N
MW207.27 g/mol
LogP2.36
Rot. Bonds4

About methyl N-[(2S)-1-phenylbutan-2-yl]carbamate

methyl N-[(2S)-1-phenylbutan-2-yl]carbamate (PubChem CID 118461048) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl N-[(2S)-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-phenylbutan-2-yl]carbamate
PubChem CID118461048
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl N-[(2S)-1-phenylbutan-2-yl]carbamate
SMILESCC[C@@H](Cc1ccccc1)NC(=O)OC
InChIInChI=1S/C12H17NO2/c1-3-11(13-12(14)15-2)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyJGNZOZAYMXYPEW-NSHDSACASA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
[(2S)-1-phenylbutan-2-yl]urea
CID 7452634
N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 778631
methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
CID 90853214
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015
2-(methylamino)-N-(1-phenylbutan-2-yl)acetamide
CID 119766326
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-phenylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-phenylbutan-2-yl]carbamate (CID 118461048) is methyl N-[(2S)-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-phenylbutan-2-yl]carbamate is CC[C@@H](Cc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl N-[(2S)-1-phenylbutan-2-yl]carbamate?
The InChIKey is JGNZOZAYMXYPEW-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(13-12(14)15-2)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-phenylbutan-2-yl]carbamate?
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate has a molecular weight of 207.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118461048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).