[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate

C23H33ClN2O5 — CID 153445532

IUPAC[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)N(C)C
InChIInChI=1S/C23H33ClN2O5/c1-6-16(2)20(25(3)4)21(28)30-15-31-22(29)26(5)23(14-10-9-13-19(23)27)17-11-7-8-12-18(17)24/h7-8,11-12,16,20H,6,9-10,13-15H2,1-5H3/t16-,20+,23+/m1/s1
InChIKeyOEZFEESSXVVRKY-CGYQNGNCSA-N
MW452.98 g/mol
LogP4.22
Rot. Bonds8

About [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate

[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate (PubChem CID 153445532) has the molecular formula C23H33ClN2O5 and a molecular weight of 452.98 g/mol. Its IUPAC name is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate.

Molecular Properties

Compound Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
PubChem CID153445532
Molecular FormulaC23H33ClN2O5
Molecular Weight452.98 g/mol
Exact Mass452.21
IUPAC Name[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)N(C)C
InChIInChI=1S/C23H33ClN2O5/c1-6-16(2)20(25(3)4)21(28)30-15-31-22(29)26(5)23(14-10-9-13-19(23)27)17-11-7-8-12-18(17)24/h7-8,11-12,16,20H,6,9-10,13-15H2,1-5H3/t16-,20+,23+/m1/s1
InChIKeyOEZFEESSXVVRKY-CGYQNGNCSA-N
XLogP4.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.22
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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Related Compounds

[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
CID 161142693
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
[[(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 4-oxopentanoate
CID 158267948
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
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
bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride
CID 157281876

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate?
The IUPAC name of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate (CID 153445532) is [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate.
What is the SMILES notation for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate?
The canonical SMILES for [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate is CC[C@@H](C)[C@@H](C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)N(C)C.
What is the InChIKey of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate?
The InChIKey is OEZFEESSXVVRKY-CGYQNGNCSA-N. The full InChI is InChI=1S/C23H33ClN2O5/c1-6-16(2)20(25(3)4)21(28)30-15-31-22(29)26(5)23(14-10-9-13-19(23)27)17-11-7-8-12-18(17)24/h7-8,11-12,16,20H,6,9-10,13-15H2,1-5H3/t16-,20+,23+/m1/s1.
What are the key properties of [[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate?
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate has a molecular weight of 452.98 g/mol, XLogP of 4.22, 8 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 (2S,3R)-2-(dimethylamino)-3-methylpentanoate is sourced from PubChem (CID 153445532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).