(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

C19H22FNO3 — CID 129481070

IUPAC(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@H]2C[C@H](O)CN2Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C19H22FNO3/c1-23-16-5-3-4-14(9-16)18-10-15(22)12-21(18)11-13-6-7-19(24-2)17(20)8-13/h3-9,15,18,22H,10-12H2,1-2H3/t15-,18+/m0/s1
InChIKeyLMKLKPSQHYJQTB-MAUKXSAKSA-N
MW331.39 g/mol
LogP3.15
Rot. Bonds5

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

(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 129481070) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID129481070
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@H]2C[C@H](O)CN2Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C19H22FNO3/c1-23-16-5-3-4-14(9-16)18-10-15(22)12-21(18)11-13-6-7-19(24-2)17(20)8-13/h3-9,15,18,22H,10-12H2,1-2H3/t15-,18+/m0/s1
InChIKeyLMKLKPSQHYJQTB-MAUKXSAKSA-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

(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167793030
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350021
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-ol
CID 100736947
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481272
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-ol
CID 129481109

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 129481070) is (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is COc1cccc([C@H]2C[C@H](O)CN2Cc2ccc(OC)c(F)c2)c1.
What is the InChIKey of (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is LMKLKPSQHYJQTB-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-23-16-5-3-4-14(9-16)18-10-15(22)12-21(18)11-13-6-7-19(24-2)17(20)8-13/h3-9,15,18,22H,10-12H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)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-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129481070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).