(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

C19H22FNO3 — CID 129480686

IUPAC(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1OC
InChIInChI=1S/C19H22FNO3/c1-23-18-7-6-13(8-19(18)24-2)11-21-12-16(22)10-17(21)14-4-3-5-15(20)9-14/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyKJELWLPJHYQLIC-DLBZAZTESA-N
MW331.39 g/mol
LogP3.15
Rot. Bonds5

About (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129480686) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
PubChem CID129480686
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1OC
InChIInChI=1S/C19H22FNO3/c1-23-18-7-6-13(8-19(18)24-2)11-21-12-16(22)10-17(21)14-4-3-5-15(20)9-14/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyKJELWLPJHYQLIC-DLBZAZTESA-N
XLogP3.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070
(3R,5R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480553
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618
3-[[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129480696
5-(3-fluorophenyl)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 128975913
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 129350845

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (CID 129480686) is (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is COc1ccc(CN2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1OC.
What is the InChIKey of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is KJELWLPJHYQLIC-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22FNO3/c1-23-18-7-6-13(8-19(18)24-2)11-21-12-16(22)10-17(21)14-4-3-5-15(20)9-14/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 331.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129480686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).