[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate

C20H24ClNO6 — CID 158267948

IUPAC[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H24ClNO6/c1-14(23)10-11-18(25)27-13-28-19(26)22(2)20(12-6-5-9-17(20)24)15-7-3-4-8-16(15)21/h3-4,7-8H,5-6,9-13H2,1-2H3/t20-/m0/s1
InChIKeyJDRBDMRUMMTISF-FQEVSTJZSA-N
MW409.87 g/mol
LogP3.62
Rot. Bonds7

About [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate (PubChem CID 158267948) has the molecular formula C20H24ClNO6 and a molecular weight of 409.87 g/mol. Its IUPAC name is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate.

Molecular Properties

Compound Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
PubChem CID158267948
Molecular FormulaC20H24ClNO6
Molecular Weight409.87 g/mol
Exact Mass409.13
IUPAC Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H24ClNO6/c1-14(23)10-11-18(25)27-13-28-19(26)22(2)20(12-6-5-9-17(20)24)15-7-3-4-8-16(15)21/h3-4,7-8H,5-6,9-13H2,1-2H3/t20-/m0/s1
InChIKeyJDRBDMRUMMTISF-FQEVSTJZSA-N
XLogP3.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.62
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-oxopentanoate?
The IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate (CID 158267948) is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate.
What is the SMILES notation for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate?
The canonical SMILES for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate is CC(=O)CCC(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate?
The InChIKey is JDRBDMRUMMTISF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24ClNO6/c1-14(23)10-11-18(25)27-13-28-19(26)22(2)20(12-6-5-9-17(20)24)15-7-3-4-8-16(15)21/h3-4,7-8H,5-6,9-13H2,1-2H3/t20-/m0/s1.
What are the key properties of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate?
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate has a molecular weight of 409.87 g/mol, XLogP of 3.62, 7 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-oxopentanoate is sourced from PubChem (CID 158267948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).