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

C20H22FNO3 — CID 133126192

IUPAC(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)ccc1CN1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C20H22FNO3/c1-13-6-7-15(19(8-13)25-2)10-22-11-17(18(12-22)20(23)24)14-4-3-5-16(21)9-14/h3-9,17-18H,10-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyBSWALHCJBHDRMR-MSOLQXFVSA-N
MW343.40 g/mol
LogP3.44
Rot. Bonds5

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

(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 133126192) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID133126192
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)ccc1CN1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C20H22FNO3/c1-13-6-7-15(19(8-13)25-2)10-22-11-17(18(12-22)20(23)24)14-4-3-5-16(21)9-14/h3-9,17-18H,10-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyBSWALHCJBHDRMR-MSOLQXFVSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3S,4R)-4-(4-fluorophenyl)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70731942
(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 133123353
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166267704
(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 70764719
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70720006
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 133126192) is (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is COc1cc(C)ccc1CN1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BSWALHCJBHDRMR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-13-6-7-15(19(8-13)25-2)10-22-11-17(18(12-22)20(23)24)14-4-3-5-16(21)9-14/h3-9,17-18H,10-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133126192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).