[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C21H31NO5 — CID 7194526

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(C)C
InChIInChI=1S/C21H31NO5/c1-14(2)12-26-18-10-9-16(11-19(18)25-4)21(24)27-13-20(23)22-17-8-6-5-7-15(17)3/h9-11,14-15,17H,5-8,12-13H2,1-4H3,(H,22,23)/t15-,17-/m1/s1
InChIKeyPLWPBTNKLQGSGP-NVXWUHKLSA-N
MW377.48 g/mol
LogP3.58
Rot. Bonds8

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194526) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194526
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(C)C
InChIInChI=1S/C21H31NO5/c1-14(2)12-26-18-10-9-16(11-19(18)25-4)21(24)27-13-20(23)22-17-8-6-5-7-15(17)3/h9-11,14-15,17H,5-8,12-13H2,1-4H3,(H,22,23)/t15-,17-/m1/s1
InChIKeyPLWPBTNKLQGSGP-NVXWUHKLSA-N
XLogP3.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 42966109
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321626
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7394922
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 11925386
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909
3-amino-N-(2-methylcyclohexyl)-4-(2-methylpropoxy)benzamide
CID 82070419

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194526) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(C)C.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is PLWPBTNKLQGSGP-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14(2)12-26-18-10-9-16(11-19(18)25-4)21(24)27-13-20(23)22-17-8-6-5-7-15(17)3/h9-11,14-15,17H,5-8,12-13H2,1-4H3,(H,22,23)/t15-,17-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 377.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).