(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C18H16F2N2O4 — CID 70732952

IUPAC(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2OC(F)F)C[C@H]1c1cccnc1
InChIInChI=1S/C18H16F2N2O4/c19-18(20)26-15-6-2-1-5-12(15)16(23)22-9-13(14(10-22)17(24)25)11-4-3-7-21-8-11/h1-8,13-14,18H,9-10H2,(H,24,25)/t13-,14+/m0/s1
InChIKeyWXSPQKJZUKCAGR-UONOGXRCSA-N
MW362.33 g/mol
LogP2.62
Rot. Bonds5

About (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 70732952) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID70732952
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccccc2OC(F)F)C[C@H]1c1cccnc1
InChIInChI=1S/C18H16F2N2O4/c19-18(20)26-15-6-2-1-5-12(15)16(23)22-9-13(14(10-22)17(24)25)11-4-3-7-21-8-11/h1-8,13-14,18H,9-10H2,(H,24,25)/t13-,14+/m0/s1
InChIKeyWXSPQKJZUKCAGR-UONOGXRCSA-N
XLogP2.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70717150
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
phenyl-(3-pyridin-3-yl-4-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46846380
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659
(3-methyl-4-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868752

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 70732952) is (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccccc2OC(F)F)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is WXSPQKJZUKCAGR-UONOGXRCSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c19-18(20)26-15-6-2-1-5-12(15)16(23)22-9-13(14(10-22)17(24)25)11-4-3-7-21-8-11/h1-8,13-14,18H,9-10H2,(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 362.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70732952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).