1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate

C24H33ClN2O6 — CID 146200836

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
SMILESCCC(C)C(NC(C)=O)C(=O)OC(C)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C24H33ClN2O6/c1-6-15(2)21(26-16(3)28)22(30)32-17(4)33-23(31)27(5)24(14-10-9-13-20(24)29)18-11-7-8-12-19(18)25/h7-8,11-12,15,17,21H,6,9-10,13-14H2,1-5H3,(H,26,28)/t15?,17?,21?,24-/m0/s1
InChIKeySYGUROFSATUOSA-HCSHYQKKSA-N
MW480.99 g/mol
LogP4.19
Rot. Bonds8

About 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate (PubChem CID 146200836) has the molecular formula C24H33ClN2O6 and a molecular weight of 480.99 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
PubChem CID146200836
Molecular FormulaC24H33ClN2O6
Molecular Weight480.99 g/mol
Exact Mass480.20
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
SMILESCCC(C)C(NC(C)=O)C(=O)OC(C)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C24H33ClN2O6/c1-6-15(2)21(26-16(3)28)22(30)32-17(4)33-23(31)27(5)24(14-10-9-13-20(24)29)18-11-7-8-12-19(18)25/h7-8,11-12,15,17,21H,6,9-10,13-14H2,1-5H3,(H,26,28)/t15?,17?,21?,24-/m0/s1
InChIKeySYGUROFSATUOSA-HCSHYQKKSA-N
XLogP4.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.19
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

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 139320597
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
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367
[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
CID 161142693
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate
CID 159952655
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
CID 146192424
benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane
CID 161312996
1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate
CID 152595035

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate (CID 146200836) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate is CCC(C)C(NC(C)=O)C(=O)OC(C)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate?
The InChIKey is SYGUROFSATUOSA-HCSHYQKKSA-N. The full InChI is InChI=1S/C24H33ClN2O6/c1-6-15(2)21(26-16(3)28)22(30)32-17(4)33-23(31)27(5)24(14-10-9-13-20(24)29)18-11-7-8-12-19(18)25/h7-8,11-12,15,17,21H,6,9-10,13-14H2,1-5H3,(H,26,28)/t15?,17?,21?,24-/m0/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate has a molecular weight of 480.99 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate is sourced from PubChem (CID 146200836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).