[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C20H25ClN2O5 — CID 8952488

IUPAC[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc(Cl)c1OC
InChIInChI=1S/C20H25ClN2O5/c1-13(18(24)23(2)20(12-22)8-6-5-7-9-20)28-19(25)14-10-15(21)17(27-4)16(11-14)26-3/h10-11,13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyDMNXLMRPRBSXLI-CYBMUJFWSA-N
MW408.88 g/mol
LogP3.59
Rot. Bonds6

About [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 8952488) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID8952488
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc(Cl)c1OC
InChIInChI=1S/C20H25ClN2O5/c1-13(18(24)23(2)20(12-22)8-6-5-7-9-20)28-19(25)14-10-15(21)17(27-4)16(11-14)26-3/h10-11,13H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyDMNXLMRPRBSXLI-CYBMUJFWSA-N
XLogP3.59
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062336
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253937
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126047
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734024
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665614
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8854988

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 8952488) is [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc(Cl)c1OC.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is DMNXLMRPRBSXLI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-13(18(24)23(2)20(12-22)8-6-5-7-9-20)28-19(25)14-10-15(21)17(27-4)16(11-14)26-3/h10-11,13H,5-9H2,1-4H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 408.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 8952488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).