ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride

C17H22ClNO3 — CID 70358112

IUPACethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CN(CC2=Cc3ccccc32)CC[C@H]1O.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-2-21-17(20)15-11-18(8-7-16(15)19)10-13-9-12-5-3-4-6-14(12)13;/h3-6,9,15-16,19H,2,7-8,10-11H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyZEDZQPAFIVXOKR-IDVLALEDSA-N
MW323.82 g/mol
LogP2.21
Rot. Bonds4

About ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride

ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride (PubChem CID 70358112) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride
PubChem CID70358112
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nameethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CN(CC2=Cc3ccccc32)CC[C@H]1O.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-2-21-17(20)15-11-18(8-7-16(15)19)10-13-9-12-5-3-4-6-14(12)13;/h3-6,9,15-16,19H,2,7-8,10-11H2,1H3;1H/t15-,16+;/m0./s1
InChIKeyZEDZQPAFIVXOKR-IDVLALEDSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate;hydrochloride
CID 86743064
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl (3R,4R)-4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]piperidine-3-carboxylate
CID 67895621
ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate
CID 54230194
4-hydroxy-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxamide
CID 88604539
ethyl 1-(cyclobutylmethyl)-4-hydroxypiperidine-3-carboxylate
CID 167433190
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl (3R,4R)-1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenylmethyl)-4-methylsulfonyloxypiperidine-3-carboxylate
CID 86743065
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride (CID 70358112) is ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride is CCOC(=O)[C@H]1CN(CC2=Cc3ccccc32)CC[C@H]1O.Cl.
What is the InChIKey of ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride?
The InChIKey is ZEDZQPAFIVXOKR-IDVLALEDSA-N. The full InChI is InChI=1S/C17H21NO3.ClH/c1-2-21-17(20)15-11-18(8-7-16(15)19)10-13-9-12-5-3-4-6-14(12)13;/h3-6,9,15-16,19H,2,7-8,10-11H2,1H3;1H/t15-,16+;/m0./s1.
What are the key properties of ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride?
ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylmethyl)-4-hydroxypiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70358112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).