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

C23H34Cl2N2O5 — CID 153445540

IUPAC[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
SMILESCCCN[C@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.Cl
InChIInChI=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
InChIKeyIKGXMQMYNDOUFQ-WCRWPNQISA-N
MW489.44 g/mol
LogP4.69
Rot. Bonds9

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 CID153445540
Molecular FormulaC23H34Cl2N2O5
Molecular Weight489.44 g/mol
Exact Mass488.18
IUPAC Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
SMILESCCCN[C@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.Cl
InChIInChI=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
InChIKeyIKGXMQMYNDOUFQ-WCRWPNQISA-N
XLogP4.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
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 (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).