(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol

C19H22FNO3 — CID 129350845

IUPAC(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
SMILESCOc1cccc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1OC
InChIInChI=1S/C19H22FNO3/c1-23-18-5-3-4-14(19(18)24-2)11-21-12-16(22)10-17(21)13-6-8-15(20)9-7-13/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyFCPOKIFJGAKZFQ-DLBZAZTESA-N
MW331.39 g/mol
LogP3.15
Rot. Bonds5

About (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol

(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129350845) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
PubChem CID129350845
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol
SMILESCOc1cccc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1OC
InChIInChI=1S/C19H22FNO3/c1-23-18-5-3-4-14(19(18)24-2)11-21-12-16(22)10-17(21)13-6-8-15(20)9-7-13/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1
InChIKeyFCPOKIFJGAKZFQ-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)-5-(4-fluorophenyl)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 100698925
(3R,5R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480553
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
[(2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
CID 128983320
1-(1H-indol-4-ylmethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167953690
(3S,5R)-5-(4-fluorophenyl)-1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-3-ol
CID 129351038
1-[(2,3-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895888
(3R,5S)-5-(4-fluorophenyl)-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350975
3-[[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129446978
(3S,5S)-5-(4-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129350956
(3S,5R)-5-(4-fluorophenyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 129349173

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol (CID 129350845) is (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol is COc1cccc(CN2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1OC.
What is the InChIKey of (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is FCPOKIFJGAKZFQ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22FNO3/c1-23-18-5-3-4-14(19(18)24-2)11-21-12-16(22)10-17(21)13-6-8-15(20)9-7-13/h3-9,16-17,22H,10-12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol?
(3S,5R)-1-[(2,3-dimethoxyphenyl)methyl]-5-(4-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-[(2,3-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129350845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).