ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate

C23H30ClNO3 — CID 25381679

IUPACethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C23H30ClNO3/c1-2-28-22(27)23(17-19-8-10-20(24)11-9-19)12-14-25(15-13-23)21(26)16-18-6-4-3-5-7-18/h6,8-11H,2-5,7,12-17H2,1H3
InChIKeyPBVPAMDPZPRHFF-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.94
Rot. Bonds6

About ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate

ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 25381679) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID25381679
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Nameethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C23H30ClNO3/c1-2-28-22(27)23(17-19-8-10-20(24)11-9-19)12-14-25(15-13-23)21(26)16-18-6-4-3-5-7-18/h6,8-11H,2-5,7,12-17H2,1H3
InChIKeyPBVPAMDPZPRHFF-UHFFFAOYSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate (CID 25381679) is ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CC2=CCCCC2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is PBVPAMDPZPRHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO3/c1-2-28-22(27)23(17-19-8-10-20(24)11-9-19)12-14-25(15-13-23)21(26)16-18-6-4-3-5-7-18/h6,8-11H,2-5,7,12-17H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate?
ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 403.95 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(cyclohexen-1-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 25381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).