[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

C20H29NO4 — CID 11925847

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C20H29NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-8,10-11,14-15,18H,4-6,9,12-13H2,1-3H3,(H,21,22)/t14-,15-,18+/m1/s1
InChIKeyCFCPVFMJEYYMKP-RKVPGOIHSA-N
MW347.45 g/mol
LogP3.11
Rot. Bonds7

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 11925847) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID11925847
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C20H29NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-8,10-11,14-15,18H,4-6,9,12-13H2,1-3H3,(H,21,22)/t14-,15-,18+/m1/s1
InChIKeyCFCPVFMJEYYMKP-RKVPGOIHSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3937719
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 11926303
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556131
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 11904737
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
CID 11901398
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 11904651
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 11936923
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 11907724
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500357
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 11925847) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is CFCPVFMJEYYMKP-RKVPGOIHSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-8,10-11,14-15,18H,4-6,9,12-13H2,1-3H3,(H,21,22)/t14-,15-,18+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 347.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11925847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).