5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

C24H30ClNO2 — CID 11475055

IUPAC5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1
InChIInChI=1S/C24H30ClNO2/c1-26-16-15-22(20-11-13-21(25)14-12-20)23(18-26)24(27)28-17-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23H,3,6-7,10,15-18H2,1H3/t22-,23+/m1/s1
InChIKeyWQPYOTZEECMDDI-PKTZIBPZSA-N
MW399.96 g/mol
LogP5.33
Rot. Bonds8

About 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 11475055) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID11475055
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC Name5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1
InChIInChI=1S/C24H30ClNO2/c1-26-16-15-22(20-11-13-21(25)14-12-20)23(18-26)24(27)28-17-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23H,3,6-7,10,15-18H2,1H3/t22-,23+/m1/s1
InChIKeyWQPYOTZEECMDDI-PKTZIBPZSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (CID 11475055) is 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1.
What is the InChIKey of 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is WQPYOTZEECMDDI-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-26-16-15-22(20-11-13-21(25)14-12-20)23(18-26)24(27)28-17-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23H,3,6-7,10,15-18H2,1H3/t22-,23+/m1/s1.
What are the key properties of 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 399.96 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 11475055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).