[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate

C20H25ClN2O6 — CID 146651319

IUPAC[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
SMILESCC(=O)N[C@@H](C)C(=O)OCOC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H25ClN2O6/c1-13(22-14(2)24)18(26)28-12-29-19(27)23(3)20(11-7-6-10-17(20)25)15-8-4-5-9-16(15)21/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,22,24)/t13-,20?/m0/s1
InChIKeyHTAWVFMEDLPYIL-SZQRVLIRSA-N
MW424.88 g/mol
LogP2.77
Rot. Bonds6

About [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate

[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate (PubChem CID 146651319) has the molecular formula C20H25ClN2O6 and a molecular weight of 424.88 g/mol. Its IUPAC name is [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate.

Molecular Properties

Compound Name[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
PubChem CID146651319
Molecular FormulaC20H25ClN2O6
Molecular Weight424.88 g/mol
Exact Mass424.14
IUPAC Name[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
SMILESCC(=O)N[C@@H](C)C(=O)OCOC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H25ClN2O6/c1-13(22-14(2)24)18(26)28-12-29-19(27)23(3)20(11-7-6-10-17(20)25)15-8-4-5-9-16(15)21/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,22,24)/t13-,20?/m0/s1
InChIKeyHTAWVFMEDLPYIL-SZQRVLIRSA-N
XLogP2.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 52.77
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-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
[[(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
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
CID 161142693
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
CID 153445540
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
CID 146200836
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
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

Frequently Asked Questions

What is the IUPAC name of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate?
The IUPAC name of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate (CID 146651319) is [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate.
What is the SMILES notation for [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate?
The canonical SMILES for [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate is CC(=O)N[C@@H](C)C(=O)OCOC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate?
The InChIKey is HTAWVFMEDLPYIL-SZQRVLIRSA-N. The full InChI is InChI=1S/C20H25ClN2O6/c1-13(22-14(2)24)18(26)28-12-29-19(27)23(3)20(11-7-6-10-17(20)25)15-8-4-5-9-16(15)21/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,22,24)/t13-,20?/m0/s1.
What are the key properties of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate?
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate has a molecular weight of 424.88 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate is sourced from PubChem (CID 146651319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).