(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C19H20FNO4 — CID 70731942

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)cc1O
InChIInChI=1S/C19H20FNO4/c1-25-18-7-2-12(8-17(18)22)9-21-10-15(16(11-21)19(23)24)13-3-5-14(20)6-4-13/h2-8,15-16,22H,9-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyFLXKQISMFBKTBI-JKSUJKDBSA-N
MW345.37 g/mol
LogP2.84
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70731942) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70731942
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)cc1O
InChIInChI=1S/C19H20FNO4/c1-25-18-7-2-12(8-17(18)22)9-21-10-15(16(11-21)19(23)24)13-3-5-14(20)6-4-13/h2-8,15-16,22H,9-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyFLXKQISMFBKTBI-JKSUJKDBSA-N
XLogP2.84
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70740847
5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-2-methoxyphenol
CID 84594406
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 70731942) is (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)cc1O.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FLXKQISMFBKTBI-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-25-18-7-2-12(8-17(18)22)9-21-10-15(16(11-21)19(23)24)13-3-5-14(20)6-4-13/h2-8,15-16,22H,9-11H2,1H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70731942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).