(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid

C16H20N2O5S — CID 119370726

IUPAC(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H]3C(=O)O)ccc21
InChIInChI=1S/C16H20N2O5S/c1-24(22,23)18-9-2-4-11-10-12(6-7-13(11)18)15(19)17-8-3-5-14(17)16(20)21/h6-7,10,14H,2-5,8-9H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyWXWZUYCZMVOCQJ-CQSZACIVSA-N
MW352.41 g/mol
LogP1.09
Rot. Bonds3

About (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid

(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119370726) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119370726
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H]3C(=O)O)ccc21
InChIInChI=1S/C16H20N2O5S/c1-24(22,23)18-9-2-4-11-10-12(6-7-13(11)18)15(19)17-8-3-5-14(17)16(20)21/h6-7,10,14H,2-5,8-9H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyWXWZUYCZMVOCQJ-CQSZACIVSA-N
XLogP1.09
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355681
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119435371
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
4-[(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119228969
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944835
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119543836

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid (CID 119370726) is (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid is CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H]3C(=O)O)ccc21.
What is the InChIKey of (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WXWZUYCZMVOCQJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-24(22,23)18-9-2-4-11-10-12(6-7-13(11)18)15(19)17-8-3-5-14(17)16(20)21/h6-7,10,14H,2-5,8-9H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119370726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).