[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate

C24H32ClNO6 — CID 161142693

IUPAC[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
SMILESCCC(C)[C@H](CC(C)=O)C(=O)OCOC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C24H32ClNO6/c1-5-16(2)18(14-17(3)27)22(29)31-15-32-23(30)26(4)24(13-9-8-12-21(24)28)19-10-6-7-11-20(19)25/h6-7,10-11,16,18H,5,8-9,12-15H2,1-4H3/t16?,18-,24+/m0/s1
InChIKeyJNFHWPJXJBTFTR-NNOXLCLHSA-N
MW465.97 g/mol
LogP4.89
Rot. Bonds9

About [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate

[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate (PubChem CID 161142693) has the molecular formula C24H32ClNO6 and a molecular weight of 465.97 g/mol. Its IUPAC name is [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate.

Molecular Properties

Compound Name[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
PubChem CID161142693
Molecular FormulaC24H32ClNO6
Molecular Weight465.97 g/mol
Exact Mass465.19
IUPAC Name[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
SMILESCCC(C)[C@H](CC(C)=O)C(=O)OCOC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C24H32ClNO6/c1-5-16(2)18(14-17(3)27)22(29)31-15-32-23(30)26(4)24(13-9-8-12-21(24)28)19-10-6-7-11-20(19)25/h6-7,10-11,16,18H,5,8-9,12-15H2,1-4H3/t16?,18-,24+/m0/s1
InChIKeyJNFHWPJXJBTFTR-NNOXLCLHSA-N
XLogP4.89
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.89
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

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
[[(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
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate
CID 161399565
[[(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
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
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 [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate?
The IUPAC name of [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate (CID 161142693) is [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate.
What is the SMILES notation for [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate?
The canonical SMILES for [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate is CCC(C)[C@H](CC(C)=O)C(=O)OCOC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate?
The InChIKey is JNFHWPJXJBTFTR-NNOXLCLHSA-N. The full InChI is InChI=1S/C24H32ClNO6/c1-5-16(2)18(14-17(3)27)22(29)31-15-32-23(30)26(4)24(13-9-8-12-21(24)28)19-10-6-7-11-20(19)25/h6-7,10-11,16,18H,5,8-9,12-15H2,1-4H3/t16?,18-,24+/m0/s1.
What are the key properties of [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate?
[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate has a molecular weight of 465.97 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate is sourced from PubChem (CID 161142693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).