[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate

C19H23ClN2O6 — CID 146192254

IUPAC[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OCOC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H23ClN2O6/c1-13(23)21-11-17(25)27-12-28-18(26)22(2)19(10-6-5-9-16(19)24)14-7-3-4-8-15(14)20/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,23)
InChIKeyNFMKQBYSCAAWPO-UHFFFAOYSA-N
MW410.85 g/mol
LogP2.38
Rot. Bonds6

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

[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate (PubChem CID 146192254) has the molecular formula C19H23ClN2O6 and a molecular weight of 410.85 g/mol. Its IUPAC name is [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate.

Molecular Properties

Compound Name[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
PubChem CID146192254
Molecular FormulaC19H23ClN2O6
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Name[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OCOC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H23ClN2O6/c1-13(23)21-11-17(25)27-12-28-18(26)22(2)19(10-6-5-9-16(19)24)14-7-3-4-8-15(14)20/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,23)
InChIKeyNFMKQBYSCAAWPO-UHFFFAOYSA-N
XLogP2.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 52.38
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 4-oxopentanoate
CID 158267948
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
2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 146651315
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
[[(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
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 139320597
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
CID 153445540
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

Frequently Asked Questions

What is the IUPAC name of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate?
The IUPAC name of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate (CID 146192254) is [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate.
What is the SMILES notation for [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate?
The canonical SMILES for [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate is CC(=O)NCC(=O)OCOC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate?
The InChIKey is NFMKQBYSCAAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O6/c1-13(23)21-11-17(25)27-12-28-18(26)22(2)19(10-6-5-9-16(19)24)14-7-3-4-8-15(14)20/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,23).
What are the key properties of [[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate?
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate has a molecular weight of 410.85 g/mol, XLogP of 2.38, 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 2-acetamidoacetate is sourced from PubChem (CID 146192254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).