(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

C20H22FNO4 — CID 70764719

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2OCCO)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO4/c21-16-7-5-14(6-8-16)17-12-22(13-18(17)20(24)25)11-15-3-1-2-4-19(15)26-10-9-23/h1-8,17-18,23H,9-13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyVHXZLQJKIDLSOH-ZWKOTPCHSA-N
MW359.40 g/mol
LogP2.50
Rot. Bonds7

About (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70764719) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID70764719
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2OCCO)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H22FNO4/c21-16-7-5-14(6-8-16)17-12-22(13-18(17)20(24)25)11-15-3-1-2-4-19(15)26-10-9-23/h1-8,17-18,23H,9-13H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyVHXZLQJKIDLSOH-ZWKOTPCHSA-N
XLogP2.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70740847
(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
CID 133115881
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942
2-[2-[[(3S)-3-(4-fluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 26335964
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3R,4R)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237648
(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166267704
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 70764719) is (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2OCCO)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VHXZLQJKIDLSOH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22FNO4/c21-16-7-5-14(6-8-16)17-12-22(13-18(17)20(24)25)11-15-3-1-2-4-19(15)26-10-9-23/h1-8,17-18,23H,9-13H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 2.50, 7 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-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70764719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).