methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate

C12H21NO3 — CID 58938762

IUPACmethyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)C[C@H](C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H21NO3/c1-13-11(14)8-10(12(15)16-2)9-6-4-3-5-7-9/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyHLHCDIUZCCOQOV-JTQLQIEISA-N
MW227.30 g/mol
LogP1.49
Rot. Bonds4

About methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate

methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate (PubChem CID 58938762) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
PubChem CID58938762
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)C[C@H](C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H21NO3/c1-13-11(14)8-10(12(15)16-2)9-6-4-3-5-7-9/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyHLHCDIUZCCOQOV-JTQLQIEISA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-cyclobutyl-3-methylsulfanylpropanoate
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dimethyl 2-cyclohexylpropanedioate
CID 2793740
dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
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methyl 2-cyclopropyl-3-(methylamino)propanoate
CID 117245476
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
2-cyclohexyl-N-methylbutanamide;hydrochloride
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ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate (CID 58938762) is methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate is CNC(=O)C[C@H](C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate?
The InChIKey is HLHCDIUZCCOQOV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-13-11(14)8-10(12(15)16-2)9-6-4-3-5-7-9/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate?
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 58938762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).