(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol

C28H41NO2 — CID 98213589

IUPAC(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
SMILESCCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C28H41NO2/c1-3-5-6-7-11-20-28(30,25-16-18-26(19-17-25)31-4-2)27(23-29-21-12-13-22-29)24-14-9-8-10-15-24/h8-10,14-19,27,30H,3-7,11-13,20-23H2,1-2H3/t27-,28-/m0/s1
InChIKeyHQVUKFVZXYJPFB-NSOVKSMOSA-N
MW423.64 g/mol
LogP6.51
Rot. Bonds13

About (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol

(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol (PubChem CID 98213589) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol.

Molecular Properties

Compound Name(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
PubChem CID98213589
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
SMILESCCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C28H41NO2/c1-3-5-6-7-11-20-28(30,25-16-18-26(19-17-25)31-4-2)27(23-29-21-12-13-22-29)24-14-9-8-10-15-24/h8-10,14-19,27,30H,3-7,11-13,20-23H2,1-2H3/t27-,28-/m0/s1
InChIKeyHQVUKFVZXYJPFB-NSOVKSMOSA-N
XLogP6.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,3S)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
CID 98214159
(2R,3S)-1-(azepan-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenylheptan-3-ol
CID 40643762
(2R,3S)-3-(4-ethoxyphenyl)-5-methyl-2-phenyl-1-pyrrolidin-1-ylhexan-3-ol
CID 40643810
(2R,3R)-3-(4-methoxyphenyl)-1-morpholin-4-yl-2-phenylnonan-3-ol
CID 28949139
1-(4-ethoxyphenyl)-1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 24748034
(2R,3R)-3-(4-butoxyphenyl)-1-morpholin-4-yl-2-phenylhexan-3-ol
CID 92697716
3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenyldecan-3-ol
CID 45128060
3-(4-ethylphenyl)-1-morpholin-4-yl-2-phenylnonan-3-ol;hydrochloride
CID 45128058
4-(3-hydroxy-2-phenyl-1-piperidin-1-ylhexan-3-yl)phenol
CID 23607014
(2R,3S)-2-(4-chlorophenyl)-3-(4-ethoxyphenyl)-1-morpholin-4-ylheptan-3-ol
CID 28952674

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol?
The IUPAC name of (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol (CID 98213589) is (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol.
What is the SMILES notation for (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol?
The canonical SMILES for (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol is CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol?
The InChIKey is HQVUKFVZXYJPFB-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H41NO2/c1-3-5-6-7-11-20-28(30,25-16-18-26(19-17-25)31-4-2)27(23-29-21-12-13-22-29)24-14-9-8-10-15-24/h8-10,14-19,27,30H,3-7,11-13,20-23H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol?
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol has a molecular weight of 423.64 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol is sourced from PubChem (CID 98213589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).