(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H10ClF3N2O2 — CID 122063997

IUPAC(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncccc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H10ClF3N2O2/c12-8-2-1-3-16-9(8)17-4-6(10(18)19)7(5-17)11(13,14)15/h1-3,6-7H,4-5H2,(H,18,19)/t6-,7-/m1/s1
InChIKeyFNTVKICLWIXFQH-RNFRBKRXSA-N
MW294.66 g/mol
LogP2.43
Rot. Bonds2

About (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063997) has the molecular formula C11H10ClF3N2O2 and a molecular weight of 294.66 g/mol. Its IUPAC name is (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063997
Molecular FormulaC11H10ClF3N2O2
Molecular Weight294.66 g/mol
Exact Mass294.04
IUPAC Name(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncccc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H10ClF3N2O2/c12-8-2-1-3-16-9(8)17-4-6(10(18)19)7(5-17)11(13,14)15/h1-3,6-7H,4-5H2,(H,18,19)/t6-,7-/m1/s1
InChIKeyFNTVKICLWIXFQH-RNFRBKRXSA-N
XLogP2.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
(3S,4S)-1-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120923487
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
3-chloro-2-(3-methylazetidin-1-yl)pyridine
CID 103094608
(3S,4S)-1-(5-chloro-3-cyano-4-methyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063762
(3S,4S)-4-(trifluoromethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122063828
(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064048
(3S,4S)-1-(6-chloroquinolin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064023
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063997) is (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ncccc2Cl)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FNTVKICLWIXFQH-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2/c12-8-2-1-3-16-9(8)17-4-6(10(18)19)7(5-17)11(13,14)15/h1-3,6-7H,4-5H2,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.66 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).