propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide

C16H24BrNO2 — CID 3044370

IUPACpropyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide
SMILESBr.CCCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO2.BrH/c1-3-11-19-16(18)15-12-17(2)10-9-14(15)13-7-5-4-6-8-13;/h4-8,14-15H,3,9-12H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyXIPOFIKFJDIYEZ-LIOBNPLQSA-N
MW342.28 g/mol
LogP3.25
Rot. Bonds4

About propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide

propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide (PubChem CID 3044370) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide.

Molecular Properties

Compound Namepropyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide
PubChem CID3044370
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Namepropyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide
SMILESBr.CCCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO2.BrH/c1-3-11-19-16(18)15-12-17(2)10-9-14(15)13-7-5-4-6-8-13;/h4-8,14-15H,3,9-12H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyXIPOFIKFJDIYEZ-LIOBNPLQSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide?
The IUPAC name of propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide (CID 3044370) is propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide.
What is the SMILES notation for propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide?
The canonical SMILES for propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide is Br.CCCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccccc1.
What is the InChIKey of propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide?
The InChIKey is XIPOFIKFJDIYEZ-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H23NO2.BrH/c1-3-11-19-16(18)15-12-17(2)10-9-14(15)13-7-5-4-6-8-13;/h4-8,14-15H,3,9-12H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide?
propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide has a molecular weight of 342.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3R,4S)-1-methyl-4-phenylpiperidine-3-carboxylate;hydrobromide is sourced from PubChem (CID 3044370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).