[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate

C21H31NO5 — CID 11932259

IUPAC[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1OCC
InChIInChI=1S/C21H31NO5/c1-5-25-18-12-11-16(13-19(18)26-6-2)21(24)27-15(4)20(23)22-17-10-8-7-9-14(17)3/h11-15,17H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-/m0/s1
InChIKeyFXMWEZKFWNYJSD-UXLLHSPISA-N
MW377.48 g/mol
LogP3.72
Rot. Bonds8

About [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate (PubChem CID 11932259) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
PubChem CID11932259
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1OCC
InChIInChI=1S/C21H31NO5/c1-5-25-18-12-11-16(13-19(18)26-6-2)21(24)27-15(4)20(23)22-17-10-8-7-9-14(17)3/h11-15,17H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-/m0/s1
InChIKeyFXMWEZKFWNYJSD-UXLLHSPISA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 11916939
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 8876115
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 11911251
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968110

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The IUPAC name of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate (CID 11932259) is [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1OCC.
What is the InChIKey of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
The InChIKey is FXMWEZKFWNYJSD-UXLLHSPISA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-25-18-12-11-16(13-19(18)26-6-2)21(24)27-15(4)20(23)22-17-10-8-7-9-14(17)3/h11-15,17H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-/m0/s1.
What are the key properties of [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate?
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate has a molecular weight of 377.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate is sourced from PubChem (CID 11932259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).