[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate

C16H21NO3 — CID 2516908

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12-7-5-6-10-14(12)17-15(18)11-20-16(19)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyFTUGVIPKMLGBCJ-GXTWGEPZSA-N
MW275.35 g/mol
LogP2.54
Rot. Bonds4

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate (PubChem CID 2516908) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
PubChem CID2516908
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12-7-5-6-10-14(12)17-15(18)11-20-16(19)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyFTUGVIPKMLGBCJ-GXTWGEPZSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7557879
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate (CID 2516908) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate?
The InChIKey is FTUGVIPKMLGBCJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-7-5-6-10-14(12)17-15(18)11-20-16(19)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,18)/t12-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 2516908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).