[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride

C22H32Cl2N2O5 — CID 162717070

IUPAC[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
SMILESCCN[C@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.Cl
InChIInChI=1S/C22H31ClN2O5.ClH/c1-5-24-19(15(2)3)20(27)29-14-30-21(28)25(4)22(13-9-8-12-18(22)26)16-10-6-7-11-17(16)23;/h6-7,10-11,15,19,24H,5,8-9,12-14H2,1-4H3;1H/t19-,22-;/m0./s1
InChIKeyKNWUAVDLKQVQQW-CQERKEQDSA-N
MW475.41 g/mol
LogP4.30
Rot. Bonds8

About [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride (PubChem CID 162717070) has the molecular formula C22H32Cl2N2O5 and a molecular weight of 475.41 g/mol. Its IUPAC name is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
PubChem CID162717070
Molecular FormulaC22H32Cl2N2O5
Molecular Weight475.41 g/mol
Exact Mass474.17
IUPAC Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
SMILESCCN[C@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.Cl
InChIInChI=1S/C22H31ClN2O5.ClH/c1-5-24-19(15(2)3)20(27)29-14-30-21(28)25(4)22(13-9-8-12-18(22)26)16-10-6-7-11-17(16)23;/h6-7,10-11,15,19,24H,5,8-9,12-14H2,1-4H3;1H/t19-,22-;/m0./s1
InChIKeyKNWUAVDLKQVQQW-CQERKEQDSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.30
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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Related Compounds

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
CID 153445540
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
CID 161142693
chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
CID 157353908
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate
CID 154983796
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride
CID 157281876
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride?
The IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride (CID 162717070) is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride?
The canonical SMILES for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride is CCN[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)-2-(ethylamino)-3-methylbutanoate;hydrochloride?
The InChIKey is KNWUAVDLKQVQQW-CQERKEQDSA-N. The full InChI is InChI=1S/C22H31ClN2O5.ClH/c1-5-24-19(15(2)3)20(27)29-14-30-21(28)25(4)22(13-9-8-12-18(22)26)16-10-6-7-11-17(16)23;/h6-7,10-11,15,19,24H,5,8-9,12-14H2,1-4H3;1H/t19-,22-;/m0./s1.
What are the key properties of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride?
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride has a molecular weight of 475.41 g/mol, XLogP of 4.30, 8 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)-2-(ethylamino)-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 162717070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).