[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate

C22H23ClN2O5 — CID 139320491

IUPAC[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate
SMILESCc1ccncc1C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H23ClN2O5/c1-15-10-12-24-13-16(15)20(27)29-14-30-21(28)25(2)22(11-6-5-9-19(22)26)17-7-3-4-8-18(17)23/h3-4,7-8,10,12-13H,5-6,9,11,14H2,1-2H3/t22-/m0/s1
InChIKeyMWQSFHFDZFHCQL-QFIPXVFZSA-N
MW430.89 g/mol
LogP4.26
Rot. Bonds5

About [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate (PubChem CID 139320491) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate
PubChem CID139320491
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate
SMILESCc1ccncc1C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H23ClN2O5/c1-15-10-12-24-13-16(15)20(27)29-14-30-21(28)25(2)22(11-6-5-9-19(22)26)17-7-3-4-8-18(17)23/h3-4,7-8,10,12-13H,5-6,9,11,14H2,1-2H3/t22-/m0/s1
InChIKeyMWQSFHFDZFHCQL-QFIPXVFZSA-N
XLogP4.26
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate?
The IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate (CID 139320491) is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate.
What is the SMILES notation for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate?
The canonical SMILES for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate is Cc1ccncc1C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate?
The InChIKey is MWQSFHFDZFHCQL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-15-10-12-24-13-16(15)20(27)29-14-30-21(28)25(2)22(11-6-5-9-19(22)26)17-7-3-4-8-18(17)23/h3-4,7-8,10,12-13H,5-6,9,11,14H2,1-2H3/t22-/m0/s1.
What are the key properties of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate?
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-methylpyridine-3-carboxylate is sourced from PubChem (CID 139320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).