[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C20H29NO5 — CID 11908007

IUPAC[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)ccc1OC
InChIInChI=1S/C20H29NO5/c1-5-25-18-11-15(9-10-17(18)24-4)20(23)26-12-19(22)21-16-8-6-7-13(2)14(16)3/h9-11,13-14,16H,5-8,12H2,1-4H3,(H,21,22)/t13-,14+,16+/m1/s1
InChIKeyMLPBOMHIHQHJDX-YCPHGPKFSA-N
MW363.45 g/mol
LogP3.19
Rot. Bonds7

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

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 11908007) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID11908007
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)ccc1OC
InChIInChI=1S/C20H29NO5/c1-5-25-18-11-15(9-10-17(18)24-4)20(23)26-12-19(22)21-16-8-6-7-13(2)14(16)3/h9-11,13-14,16H,5-8,12H2,1-4H3,(H,21,22)/t13-,14+,16+/m1/s1
InChIKeyMLPBOMHIHQHJDX-YCPHGPKFSA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 41001127
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-bromobenzoate
CID 4990930
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 11908007) is [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)ccc1OC.
What is the InChIKey of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is MLPBOMHIHQHJDX-YCPHGPKFSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-25-18-11-15(9-10-17(18)24-4)20(23)26-12-19(22)21-16-8-6-7-13(2)14(16)3/h9-11,13-14,16H,5-8,12H2,1-4H3,(H,21,22)/t13-,14+,16+/m1/s1.
What are the key properties of [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 363.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 11908007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).