(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol

C20H25NO3 — CID 99957922

IUPAC(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESOC[C@]1(O)CCN(Cc2ccc(OCCc3ccccc3)cc2)C1
InChIInChI=1S/C20H25NO3/c22-16-20(23)11-12-21(15-20)14-18-6-8-19(9-7-18)24-13-10-17-4-2-1-3-5-17/h1-9,22-23H,10-16H2/t20-/m0/s1
InChIKeyUEKRUNAHDGZOFQ-FQEVSTJZSA-N
MW327.42 g/mol
LogP2.24
Rot. Bonds7

About (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol

(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 99957922) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
PubChem CID99957922
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
SMILESOC[C@]1(O)CCN(Cc2ccc(OCCc3ccccc3)cc2)C1
InChIInChI=1S/C20H25NO3/c22-16-20(23)11-12-21(15-20)14-18-6-8-19(9-7-18)24-13-10-17-4-2-1-3-5-17/h1-9,22-23H,10-16H2/t20-/m0/s1
InChIKeyUEKRUNAHDGZOFQ-FQEVSTJZSA-N
XLogP2.24
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
(3S)-1-[[4-(2-fluoroethoxy)phenyl]methyl]-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-3-ol
CID 129458541
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
formic acid;(4R,5R)-7-[[4-(2-phenylethoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 154918583
1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
(3R)-3-[(4-phenylpiperazin-1-yl)methyl]-1-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129459942
N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
CID 99788008
2-[4-[[(3S)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 129460105
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 99941147
1-[2-(4-chlorophenoxy)ethyl]-3-(hydroxymethyl)piperidin-3-ol
CID 56884401
1'-[[4-(2-hydroxyethoxy)phenyl]methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 74251453

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol (CID 99957922) is (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol is OC[C@]1(O)CCN(Cc2ccc(OCCc3ccccc3)cc2)C1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is UEKRUNAHDGZOFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO3/c22-16-20(23)11-12-21(15-20)14-18-6-8-19(9-7-18)24-13-10-17-4-2-1-3-5-17/h1-9,22-23H,10-16H2/t20-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol?
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 327.42 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 99957922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).