[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate

C21H22ClN3O5 — CID 139320475

IUPAC[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate
SMILESCN(C(=O)OCOC(=O)c1cccnc1N)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C21H22ClN3O5/c1-25(20(28)30-13-29-19(27)14-7-6-12-24-18(14)23)21(11-5-4-10-17(21)26)15-8-2-3-9-16(15)22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H2,23,24)/t21-/m0/s1
InChIKeyLUHZRPFODFMKKH-NRFANRHFSA-N
MW431.88 g/mol
LogP3.54
Rot. Bonds5

About [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate (PubChem CID 139320475) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate
PubChem CID139320475
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate
SMILESCN(C(=O)OCOC(=O)c1cccnc1N)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C21H22ClN3O5/c1-25(20(28)30-13-29-19(27)14-7-6-12-24-18(14)23)21(11-5-4-10-17(21)26)15-8-2-3-9-16(15)22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H2,23,24)/t21-/m0/s1
InChIKeyLUHZRPFODFMKKH-NRFANRHFSA-N
XLogP3.54
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
CID 146192424
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate
CID 139320491
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
CID 153445540
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
CID 161142693

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate?
The IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate (CID 139320475) is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate.
What is the SMILES notation for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate?
The canonical SMILES for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate is CN(C(=O)OCOC(=O)c1cccnc1N)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate?
The InChIKey is LUHZRPFODFMKKH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-25(20(28)30-13-29-19(27)14-7-6-12-24-18(14)23)21(11-5-4-10-17(21)26)15-8-2-3-9-16(15)22/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H2,23,24)/t21-/m0/s1.
What are the key properties of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate?
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-aminopyridine-3-carboxylate is sourced from PubChem (CID 139320475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).