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

C22H28ClNO6 — CID 159952655

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate
SMILESCCC(OC(=O)CCC(C)=O)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H28ClNO6/c1-4-20(29-19(27)13-12-15(2)25)30-21(28)24(3)22(14-8-7-11-18(22)26)16-9-5-6-10-17(16)23/h5-6,9-10,20H,4,7-8,11-14H2,1-3H3/t20?,22-/m0/s1
InChIKeyLEELXSAKOJUDGY-IAXKEJLGSA-N
MW437.92 g/mol
LogP4.40
Rot. Bonds8

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

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate (PubChem CID 159952655) has the molecular formula C22H28ClNO6 and a molecular weight of 437.92 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate
PubChem CID159952655
Molecular FormulaC22H28ClNO6
Molecular Weight437.92 g/mol
Exact Mass437.16
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate
SMILESCCC(OC(=O)CCC(C)=O)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H28ClNO6/c1-4-20(29-19(27)13-12-15(2)25)30-21(28)24(3)22(14-8-7-11-18(22)26)16-9-5-6-10-17(16)23/h5-6,9-10,20H,4,7-8,11-14H2,1-3H3/t20?,22-/m0/s1
InChIKeyLEELXSAKOJUDGY-IAXKEJLGSA-N
XLogP4.40
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.40
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 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate (CID 159952655) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate is CCC(OC(=O)CCC(C)=O)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate?
The InChIKey is LEELXSAKOJUDGY-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H28ClNO6/c1-4-20(29-19(27)13-12-15(2)25)30-21(28)24(3)22(14-8-7-11-18(22)26)16-9-5-6-10-17(16)23/h5-6,9-10,20H,4,7-8,11-14H2,1-3H3/t20?,22-/m0/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate has a molecular weight of 437.92 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate is sourced from PubChem (CID 159952655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).