ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride

C21H26ClNO2 — CID 16682153

IUPACethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18;/h3-12,19-20H,2,13-16H2,1H3;1H/t19-,20+;/m1./s1
InChIKeyZOVBQEWSJYYKFM-FDOHDBATSA-N
MW359.90 g/mol
LogP4.28
Rot. Bonds5

About ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride

ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride (PubChem CID 16682153) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride
PubChem CID16682153
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Nameethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18;/h3-12,19-20H,2,13-16H2,1H3;1H/t19-,20+;/m1./s1
InChIKeyZOVBQEWSJYYKFM-FDOHDBATSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride (CID 16682153) is ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is ZOVBQEWSJYYKFM-FDOHDBATSA-N. The full InChI is InChI=1S/C21H25NO2.ClH/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18;/h3-12,19-20H,2,13-16H2,1H3;1H/t19-,20+;/m1./s1.
What are the key properties of ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride?
ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 359.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-benzyl-3-phenylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 16682153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).