[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate

C17H23NO3 — CID 2562901

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C17H23NO3/c1-12-6-5-8-14(10-12)17(20)21-11-16(19)18-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyHBKYYBFHZNSBRD-ZFWWWQNUSA-N
MW289.37 g/mol
LogP2.85
Rot. Bonds4

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 2562901) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID2562901
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C17H23NO3/c1-12-6-5-8-14(10-12)17(20)21-11-16(19)18-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyHBKYYBFHZNSBRD-ZFWWWQNUSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382094
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382092
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660736
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505771
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate (CID 2562901) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is HBKYYBFHZNSBRD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-6-5-8-14(10-12)17(20)21-11-16(19)18-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 289.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2562901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).