(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

C18H15F3N2O3 — CID 70717150

IUPAC(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cc(F)c(F)c(F)c2)C[C@H]1c1cccnc1
InChIInChI=1S/C18H15F3N2O3/c19-14-4-10(5-15(20)17(14)21)6-16(24)23-8-12(13(9-23)18(25)26)11-2-1-3-22-7-11/h1-5,7,12-13H,6,8-9H2,(H,25,26)/t12-,13+/m0/s1
InChIKeyBBIWNZUWABTTOJ-QWHCGFSZSA-N
MW364.32 g/mol
LogP2.37
Rot. Bonds4

About (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70717150) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70717150
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cc(F)c(F)c(F)c2)C[C@H]1c1cccnc1
InChIInChI=1S/C18H15F3N2O3/c19-14-4-10(5-15(20)17(14)21)6-16(24)23-8-12(13(9-23)18(25)26)11-2-1-3-22-7-11/h1-5,7,12-13H,6,8-9H2,(H,25,26)/t12-,13+/m0/s1
InChIKeyBBIWNZUWABTTOJ-QWHCGFSZSA-N
XLogP2.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133122780
(3S,4R)-1-[2-(3-oxo-1H-indazol-2-yl)acetyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70788884
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 70706253
(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
CID 72874549
(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70732952
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 70717150) is (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2cc(F)c(F)c(F)c2)C[C@H]1c1cccnc1.
What is the InChIKey of (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BBIWNZUWABTTOJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-14-4-10(5-15(20)17(14)21)6-16(24)23-8-12(13(9-23)18(25)26)11-2-1-3-22-7-11/h1-5,7,12-13H,6,8-9H2,(H,25,26)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 364.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-pyridin-3-yl-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70717150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).