(2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C12H11Cl2NO4 — CID 15168492

IUPAC(2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C12H11Cl2NO4/c13-6-3-7(14)11-5(2-10(16)17)1-9(12(18)19)15-8(11)4-6/h3-5,9,15H,1-2H2,(H,16,17)(H,18,19)/t5-,9-/m1/s1
InChIKeyCHHZLBUNRQPRRK-MLUIRONXSA-N
MW304.13 g/mol
LogP2.82
Rot. Bonds3

About (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168492) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168492
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name(2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C12H11Cl2NO4/c13-6-3-7(14)11-5(2-10(16)17)1-9(12(18)19)15-8(11)4-6/h3-5,9,15H,1-2H2,(H,16,17)(H,18,19)/t5-,9-/m1/s1
InChIKeyCHHZLBUNRQPRRK-MLUIRONXSA-N
XLogP2.82
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168492) is (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(O)C[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is CHHZLBUNRQPRRK-MLUIRONXSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c13-6-3-7(14)11-5(2-10(16)17)1-9(12(18)19)15-8(11)4-6/h3-5,9,15H,1-2H2,(H,16,17)(H,18,19)/t5-,9-/m1/s1.
What are the key properties of (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 304.13 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(carboxymethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).