[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate

C16H18ClNO4 — CID 134872293

IUPAC[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4/c1-10(19)22-15(16(21)18-13-4-2-3-5-13)14(20)11-6-8-12(17)9-7-11/h6-9,13,15H,2-5H2,1H3,(H,18,21)
InChIKeyBWQQTWUKAUDHHT-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.51
Rot. Bonds5

About [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate

[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate (PubChem CID 134872293) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate
PubChem CID134872293
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate
SMILESCC(=O)OC(C(=O)NC1CCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4/c1-10(19)22-15(16(21)18-13-4-2-3-5-13)14(20)11-6-8-12(17)9-7-11/h6-9,13,15H,2-5H2,1H3,(H,18,21)
InChIKeyBWQQTWUKAUDHHT-UHFFFAOYSA-N
XLogP2.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-cyclopentyl-3-methylbutanamide
CID 60631278
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]azanium
CID 8635750
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750619
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
2-acetamido-3-(4-chlorophenyl)sulfanyl-N-cyclopentylpropanamide
CID 5187487
[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-dimethylazanium
CID 4206046
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840887
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
(2R)-2-(4-chlorophenoxy)-N-(cyclohexylcarbamoyl)propanamide
CID 7816268

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate?
The IUPAC name of [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate (CID 134872293) is [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate is CC(=O)OC(C(=O)NC1CCCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate?
The InChIKey is BWQQTWUKAUDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-10(19)22-15(16(21)18-13-4-2-3-5-13)14(20)11-6-8-12(17)9-7-11/h6-9,13,15H,2-5H2,1H3,(H,18,21).
What are the key properties of [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate?
[1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate has a molecular weight of 323.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(cyclopentylamino)-1,3-dioxopropan-2-yl] acetate is sourced from PubChem (CID 134872293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).