[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate

C18H25NO3 — CID 2520243

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H25NO3/c1-12-8-13(2)10-15(9-12)18(21)22-11-17(20)19-16-7-5-4-6-14(16)3/h8-10,14,16H,4-7,11H2,1-3H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyVYMZUABTPXQWRM-GOEBONIOSA-N
MW303.40 g/mol
LogP3.16
Rot. Bonds4

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 2520243) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID2520243
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H25NO3/c1-12-8-13(2)10-15(9-12)18(21)22-11-17(20)19-16-7-5-4-6-14(16)3/h8-10,14,16H,4-7,11H2,1-3H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyVYMZUABTPXQWRM-GOEBONIOSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660736
2-(3,5-dimethylphenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2712787
2-(3,5-dimethylphenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2712790
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 2520243) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is VYMZUABTPXQWRM-GOEBONIOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-8-13(2)10-15(9-12)18(21)22-11-17(20)19-16-7-5-4-6-14(16)3/h8-10,14,16H,4-7,11H2,1-3H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 303.40 g/mol, XLogP of 3.16, 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] 3,5-dimethylbenzoate is sourced from PubChem (CID 2520243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).