(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H12F3N3O2 — CID 122063842

IUPAC(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cnc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)9-7-20(6-8(9)13(21)22)12-5-18-10-3-1-2-4-11(10)19-12/h1-5,8-9H,6-7H2,(H,21,22)/t8-,9-/m1/s1
InChIKeyACVPLCLLHDTXSE-RKDXNWHRSA-N
MW311.26 g/mol
LogP2.33
Rot. Bonds2

About (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063842) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063842
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cnc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)9-7-20(6-8(9)13(21)22)12-5-18-10-3-1-2-4-11(10)19-12/h1-5,8-9H,6-7H2,(H,21,22)/t8-,9-/m1/s1
InChIKeyACVPLCLLHDTXSE-RKDXNWHRSA-N
XLogP2.33
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
CID 120949116
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064048
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 122063588
(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063587
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
morpholin-4-yl-(1-quinoxalin-2-ylazetidin-3-yl)methanone
CID 163353090
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]quinoxaline
CID 114042518
(3S,4S)-1-[6-(phenylcarbamoyl)pyridazin-3-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063887

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063842) is (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cnc3ccccc3n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACVPLCLLHDTXSE-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)9-7-20(6-8(9)13(21)22)12-5-18-10-3-1-2-4-11(10)19-12/h1-5,8-9H,6-7H2,(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).