(3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

C14H15F3N2O3 — CID 70714000

IUPAC(3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1c1ccncc1
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)4-1-12(20)19-7-10(11(8-19)13(21)22)9-2-5-18-6-3-9/h2-3,5-6,10-11H,1,4,7-8H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyGWQRJBYXONGIEN-WDEREUQCSA-N
MW316.28 g/mol
LogP2.05
Rot. Bonds4

About (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70714000) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID70714000
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1c1ccncc1
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)4-1-12(20)19-7-10(11(8-19)13(21)22)9-2-5-18-6-3-9/h2-3,5-6,10-11H,1,4,7-8H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyGWQRJBYXONGIEN-WDEREUQCSA-N
XLogP2.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid (CID 70714000) is (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1c1ccncc1.
What is the InChIKey of (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GWQRJBYXONGIEN-WDEREUQCSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-14(16,17)4-1-12(20)19-7-10(11(8-19)13(21)22)9-2-5-18-6-3-9/h2-3,5-6,10-11H,1,4,7-8H2,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 316.28 g/mol, XLogP of 2.05, 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-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70714000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).