(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C18H16F2N2O4 — CID 70762104

IUPAC(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(F)c(F)c1C(=O)N1C[C@@H](C(=O)O)[C@H](c2cccnc2)C1
InChIInChI=1S/C18H16F2N2O4/c1-26-14-5-4-13(19)16(20)15(14)17(23)22-8-11(12(9-22)18(24)25)10-3-2-6-21-7-10/h2-7,11-12H,8-9H2,1H3,(H,24,25)/t11-,12+/m0/s1
InChIKeyMLMMUFHBDPLNGS-NWDGAFQWSA-N
MW362.33 g/mol
LogP2.31
Rot. Bonds4

About (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 70762104) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID70762104
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(F)c(F)c1C(=O)N1C[C@@H](C(=O)O)[C@H](c2cccnc2)C1
InChIInChI=1S/C18H16F2N2O4/c1-26-14-5-4-13(19)16(20)15(14)17(23)22-8-11(12(9-22)18(24)25)10-3-2-6-21-7-10/h2-7,11-12H,8-9H2,1H3,(H,24,25)/t11-,12+/m0/s1
InChIKeyMLMMUFHBDPLNGS-NWDGAFQWSA-N
XLogP2.31
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70732952
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70717150
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(2,3-difluoro-6-methoxyphenyl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70748748
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70784693
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 56865227
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659
(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902
(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133138456
phenyl-(3-pyridin-3-yl-4-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46846380

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 70762104) is (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is COc1ccc(F)c(F)c1C(=O)N1C[C@@H](C(=O)O)[C@H](c2cccnc2)C1.
What is the InChIKey of (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is MLMMUFHBDPLNGS-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-26-14-5-4-13(19)16(20)15(14)17(23)22-8-11(12(9-22)18(24)25)10-3-2-6-21-7-10/h2-7,11-12H,8-9H2,1H3,(H,24,25)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 362.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70762104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).