(3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H11Cl2F3N2O2 — CID 122063793

IUPAC(3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc3ccc(Cl)c(Cl)c3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H11Cl2F3N2O2/c16-10-3-1-7-2-4-11(21-13(7)12(10)17)22-5-8(14(23)24)9(6-22)15(18,19)20/h1-4,8-9H,5-6H2,(H,23,24)/t8-,9-/m1/s1
InChIKeyIVVIINPMMAONHY-RKDXNWHRSA-N
MW379.17 g/mol
LogP4.24
Rot. Bonds2

About (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063793) has the molecular formula C15H11Cl2F3N2O2 and a molecular weight of 379.17 g/mol. Its IUPAC name is (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063793
Molecular FormulaC15H11Cl2F3N2O2
Molecular Weight379.17 g/mol
Exact Mass378.01
IUPAC Name(3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccc3ccc(Cl)c(Cl)c3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H11Cl2F3N2O2/c16-10-3-1-7-2-4-11(21-13(7)12(10)17)22-5-8(14(23)24)9(6-22)15(18,19)20/h1-4,8-9H,5-6H2,(H,23,24)/t8-,9-/m1/s1
InChIKeyIVVIINPMMAONHY-RKDXNWHRSA-N
XLogP4.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063793) is (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ccc3ccc(Cl)c(Cl)c3n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IVVIINPMMAONHY-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O2/c16-10-3-1-7-2-4-11(21-13(7)12(10)17)22-5-8(14(23)24)9(6-22)15(18,19)20/h1-4,8-9H,5-6H2,(H,23,24)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 379.17 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(7,8-dichloroquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).