(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C20H21ClFNO4 — CID 70755683

IUPAC(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)cc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c1OC
InChIInChI=1S/C20H21ClFNO4/c1-26-18-8-14(21)6-13(19(18)27-2)9-23-10-16(17(11-23)20(24)25)12-4-3-5-15(22)7-12/h3-8,16-17H,9-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyVIVJHIPLGGMRTP-DLBZAZTESA-N
MW393.84 g/mol
LogP3.80
Rot. Bonds6

About (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70755683) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70755683
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)cc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c1OC
InChIInChI=1S/C20H21ClFNO4/c1-26-18-8-14(21)6-13(19(18)27-2)9-23-10-16(17(11-23)20(24)25)12-4-3-5-15(22)7-12/h3-8,16-17H,9-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyVIVJHIPLGGMRTP-DLBZAZTESA-N
XLogP3.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(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
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70740847
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70755683) is (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is COc1cc(Cl)cc(CN2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c1OC.
What is the InChIKey of (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VIVJHIPLGGMRTP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-26-18-8-14(21)6-13(19(18)27-2)9-23-10-16(17(11-23)20(24)25)12-4-3-5-15(22)7-12/h3-8,16-17H,9-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 393.84 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70755683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).