(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol

C25H35NO2 — CID 40643810

IUPAC(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
SMILESCCOc1ccc([C@](O)(CC(C)C)[C@@H](CN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H35NO2/c1-4-28-23-14-12-22(13-15-23)25(27,18-20(2)3)24(19-26-16-8-9-17-26)21-10-6-5-7-11-21/h5-7,10-15,20,24,27H,4,8-9,16-19H2,1-3H3/t24-,25+/m0/s1
InChIKeyXDCNZAPXVYVKTL-LOSJGSFVSA-N
MW381.56 g/mol
LogP5.20
Rot. Bonds9

About (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol

(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol (PubChem CID 40643810) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol.

Molecular Properties

Compound Name(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
PubChem CID40643810
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
SMILESCCOc1ccc([C@](O)(CC(C)C)[C@@H](CN2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C25H35NO2/c1-4-28-23-14-12-22(13-15-23)25(27,18-20(2)3)24(19-26-16-8-9-17-26)21-10-6-5-7-11-21/h5-7,10-15,20,24,27H,4,8-9,16-19H2,1-3H3/t24-,25+/m0/s1
InChIKeyXDCNZAPXVYVKTL-LOSJGSFVSA-N
XLogP5.20
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-(4-methoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 92716985
(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
CID 40643762
(2R,3S)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643792
(2S,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-2-phenylhexan-3-ol
CID 40643748
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
1-(4-ethoxyphenyl)-1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 24748034
(1R,2R)-3-(azepan-1-yl)-1-(4-ethoxyphenyl)-1-(4-methylphenyl)-2-phenylpropan-1-ol
CID 40965480
(2R,3R)-3-(4-ethoxyphenyl)-4-methyl-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 29347408
2,3-diphenyl-1-piperidin-1-ylpentan-3-ol
CID 23607019
(2S,3R)-2,3-diphenyl-1-piperidin-1-ylpentan-3-ol
CID 29184942
3-(4-methoxyphenyl)-6-methyl-2-phenyl-1-piperidin-1-ylheptan-3-ol;hydrochloride
CID 146052045
(2R,3R)-3-(4-chlorophenyl)-2-(4-ethoxyphenyl)-4-morpholin-4-yl-1-phenylbutan-2-ol
CID 28952686

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol?
The IUPAC name of (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol (CID 40643810) is (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol.
What is the SMILES notation for (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol?
The canonical SMILES for (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol is CCOc1ccc([C@](O)(CC(C)C)[C@@H](CN2CCCC2)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol?
The InChIKey is XDCNZAPXVYVKTL-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H35NO2/c1-4-28-23-14-12-22(13-15-23)25(27,18-20(2)3)24(19-26-16-8-9-17-26)21-10-6-5-7-11-21/h5-7,10-15,20,24,27H,4,8-9,16-19H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol?
(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol has a molecular weight of 381.56 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol is sourced from PubChem (CID 40643810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).