[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride

C23H34Cl2N2O5 — CID 153445540

About [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride (PubChem CID 153445540) has the molecular formula C23H34Cl2N2O5 and a molecular weight of 489.44 g/mol. Its IUPAC name is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride.

Molecular Properties

• Compound Name: [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
• PubChem CID: 153445540
• Molecular Formula: C23H34Cl2N2O5
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.18
• IUPAC Name: [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
• SMILES: CCCN[C@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.Cl
• InChI: InChI=1S/C23H33ClN2O5.ClH/c1-5-14-25-20(16(2)3)21(28)30-15-31-22(29)26(4)23(13-9-8-12-19(23)27)17-10-6-7-11-18(17)24;/h6-7,10-11,16,20,25H,5,8-9,12-15H2,1-4H3;1H/t20-,23-;/m0./s1
• InChIKey: IKGXMQMYNDOUFQ-WCRWPNQISA-N
• XLogP: 4.69
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride?

The IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride (CID 153445540) is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride.

What is the SMILES notation for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride?

The canonical SMILES for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride is CCCN[C@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.Cl.

What is the InChIKey of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride?

The InChIKey is IKGXMQMYNDOUFQ-WCRWPNQISA-N. The full InChI is InChI=1S/C23H33ClN2O5.ClH/c1-5-14-25-20(16(2)3)21(28)30-15-31-22(29)26(4)23(13-9-8-12-19(23)27)17-10-6-7-11-18(17)24;/h6-7,10-11,16,20,25H,5,8-9,12-15H2,1-4H3;1H/t20-,23-;/m0./s1.

What are the key properties of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride?

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride has a molecular weight of 489.44 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 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 (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride is sourced from PubChem (CID 153445540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).