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

C20H21F2NO3 — CID 166267704

IUPAC(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccccc1CN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C20H21F2NO3/c1-26-12-14-5-3-2-4-13(14)9-23-10-17(18(11-23)20(24)25)16-7-6-15(21)8-19(16)22/h2-8,17-18H,9-12H2,1H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyNMZBGNUYXREDQC-MSOLQXFVSA-N
MW361.39 g/mol
LogP3.41
Rot. Bonds6

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

(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166267704) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID166267704
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccccc1CN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C20H21F2NO3/c1-26-12-14-5-3-2-4-13(14)9-23-10-17(18(11-23)20(24)25)16-7-6-15(21)8-19(16)22/h2-8,17-18H,9-12H2,1H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyNMZBGNUYXREDQC-MSOLQXFVSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770699
(3R,4S)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164634905
(3S,4R)-4-(2-methoxyphenyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70742169
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-4-(4-fluorophenyl)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 70764719
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 166267704) is (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is COCc1ccccc1CN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NMZBGNUYXREDQC-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-26-12-14-5-3-2-4-13(14)9-23-10-17(18(11-23)20(24)25)16-7-6-15(21)8-19(16)22/h2-8,17-18H,9-12H2,1H3,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 361.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166267704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).