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

C18H19F3N4O3 — CID 122064048

IUPAC(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3ccccc3nc2N2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)12-10-25(9-11(12)17(26)27)16-15(24-5-7-28-8-6-24)22-13-3-1-2-4-14(13)23-16/h1-4,11-12H,5-10H2,(H,26,27)/t11-,12-/m1/s1
InChIKeyFVYVOUAGWZCCLK-VXGBXAGGSA-N
MW396.37 g/mol
LogP2.17
Rot. Bonds3

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

(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064048) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064048
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3ccccc3nc2N2CCOCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)12-10-25(9-11(12)17(26)27)16-15(24-5-7-28-8-6-24)22-13-3-1-2-4-14(13)23-16/h1-4,11-12H,5-10H2,(H,26,27)/t11-,12-/m1/s1
InChIKeyFVYVOUAGWZCCLK-VXGBXAGGSA-N
XLogP2.17
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
5-methyl-1-(3-morpholin-4-ylquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 122106950
(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
(3S,4S)-1-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103568
1-(3-pyrrolidin-1-ylquinoxalin-2-yl)azetidine-3-carboxylic acid
CID 122064611
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960
(3S,4S)-4-(trifluoromethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122063828
(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063587

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064048) is (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nc3ccccc3nc2N2CCOCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FVYVOUAGWZCCLK-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)12-10-25(9-11(12)17(26)27)16-15(24-5-7-28-8-6-24)22-13-3-1-2-4-14(13)23-16/h1-4,11-12H,5-10H2,(H,26,27)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).