[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate

C18H23ClN2O3 — CID 141128599

IUPAC[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate
SMILESO=C(OC(=O)N1CCNCC1)C(c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C18H23ClN2O3/c19-15-7-3-6-14(12-15)16(13-4-1-2-5-13)17(22)24-18(23)21-10-8-20-9-11-21/h3,6-7,12-13,16,20H,1-2,4-5,8-11H2
InChIKeyWFEKLUVAORIAGH-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.18
Rot. Bonds3

About [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate

[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate (PubChem CID 141128599) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate
PubChem CID141128599
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate
SMILESO=C(OC(=O)N1CCNCC1)C(c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C18H23ClN2O3/c19-15-7-3-6-14(12-15)16(13-4-1-2-5-13)17(22)24-18(23)21-10-8-20-9-11-21/h3,6-7,12-13,16,20H,1-2,4-5,8-11H2
InChIKeyWFEKLUVAORIAGH-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.18
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

4-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperazine-1-carboxylic acid
CID 174510521
2-(3-chlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82511839
2-(3-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 119401955
methyl (2R)-2-(3-chlorophenyl)-2-[(2S)-piperidin-2-yl]acetate
CID 23928172
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 91204468
methyl (2S)-2-(3-chlorophenyl)-2-piperidin-2-ylacetate;hydrochloride
CID 45259428
methyl (2S)-2-(3-chlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259420
(R)-(3-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314128
ethyl 2-(3-chlorophenyl)-2-(cyclopentylamino)acetate
CID 54893052
[1-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90756258
(1R,2S)-2-amino-2-(3-chlorophenyl)-1-cyclohexylethanol
CID 171162235
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate?
The IUPAC name of [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate (CID 141128599) is [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate?
The canonical SMILES for [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate is O=C(OC(=O)N1CCNCC1)C(c1cccc(Cl)c1)C1CCCC1.
What is the InChIKey of [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate?
The InChIKey is WFEKLUVAORIAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-15-7-3-6-14(12-15)16(13-4-1-2-5-13)17(22)24-18(23)21-10-8-20-9-11-21/h3,6-7,12-13,16,20H,1-2,4-5,8-11H2.
What are the key properties of [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate?
[2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-cyclopentylacetyl] piperazine-1-carboxylate is sourced from PubChem (CID 141128599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).