methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate

C12H21NO3 — CID 59259280

IUPACmethyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC1CCCCC1)C(C)=O
InChIInChI=1S/C12H21NO3/c1-9(14)11(13-12(15)16-2)8-10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,13,15)/t11-/m0/s1
InChIKeyKMQGPWCDQLENGV-NSHDSACASA-N
MW227.30 g/mol
LogP2.27
Rot. Bonds4

About methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate (PubChem CID 59259280) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate
PubChem CID59259280
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC1CCCCC1)C(C)=O
InChIInChI=1S/C12H21NO3/c1-9(14)11(13-12(15)16-2)8-10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,13,15)/t11-/m0/s1
InChIKeyKMQGPWCDQLENGV-NSHDSACASA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
methyl N-(1-cyclohexylprop-2-enyl)carbamate
CID 121221949
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57312842
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate (CID 59259280) is methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CC1CCCCC1)C(C)=O.
What is the InChIKey of methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate?
The InChIKey is KMQGPWCDQLENGV-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)11(13-12(15)16-2)8-10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,13,15)/t11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59259280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).