4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

C19H19F2NO3 — CID 18417452

IUPAC4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc(F)c(F)c3)CN2C)cc1
InChIInChI=1S/C19H19F2NO3/c1-22-10-14(12-5-8-15(20)16(21)9-12)17(19(23)24)18(22)11-3-6-13(25-2)7-4-11/h3-9,14,17-18H,10H2,1-2H3,(H,23,24)
InChIKeyVMVSIMXEOXBCCV-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.44
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 18417452) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID18417452
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc(F)c(F)c3)CN2C)cc1
InChIInChI=1S/C19H19F2NO3/c1-22-10-14(12-5-8-15(20)16(21)9-12)17(19(23)24)18(22)11-3-6-13(25-2)7-4-11/h3-9,14,17-18H,10H2,1-2H3,(H,23,24)
InChIKeyVMVSIMXEOXBCCV-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 22322837
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 19079853
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
CID 87828309
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 22872125
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[methyl(phenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 22872160
ethyl (2R,3S,4S)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10713605
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 18417452) is 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)C(c3ccc(F)c(F)c3)CN2C)cc1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VMVSIMXEOXBCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-22-10-14(12-5-8-15(20)16(21)9-12)17(19(23)24)18(22)11-3-6-13(25-2)7-4-11/h3-9,14,17-18H,10H2,1-2H3,(H,23,24).
What are the key properties of 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18417452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).