(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid

C12H13NO4 — CID 135388233

IUPAC(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
SMILESC[C@H]1CCN(C(=O)O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H13NO4/c1-7-4-5-13(12(16)17)10-3-2-8(11(14)15)6-9(7)10/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyDVQOJPFJODGKHC-ZETCQYMHSA-N
MW235.24 g/mol
LogP2.38
Rot. Bonds1

About (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid

(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid (PubChem CID 135388233) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
PubChem CID135388233
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
SMILESC[C@H]1CCN(C(=O)O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H13NO4/c1-7-4-5-13(12(16)17)10-3-2-8(11(14)15)6-9(7)10/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyDVQOJPFJODGKHC-ZETCQYMHSA-N
XLogP2.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid?
The IUPAC name of (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid (CID 135388233) is (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid.
What is the SMILES notation for (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid?
The canonical SMILES for (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid is C[C@H]1CCN(C(=O)O)c2ccc(C(=O)O)cc21.
What is the InChIKey of (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid?
The InChIKey is DVQOJPFJODGKHC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-4-5-13(12(16)17)10-3-2-8(11(14)15)6-9(7)10/h2-3,6-7H,4-5H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid?
(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid is sourced from PubChem (CID 135388233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).