(2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C11H10Cl2N2O3 — CID 15168485

IUPAC(2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESNC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C11H10Cl2N2O3/c12-4-1-6(13)9-5(10(14)16)3-8(11(17)18)15-7(9)2-4/h1-2,5,8,15H,3H2,(H2,14,16)(H,17,18)/t5-,8-/m0/s1
InChIKeyPUDDGGNDHQKNSV-XNCJUZBTSA-N
MW289.12 g/mol
LogP1.83
Rot. Bonds2

About (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168485) has the molecular formula C11H10Cl2N2O3 and a molecular weight of 289.12 g/mol. Its IUPAC name is (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168485
Molecular FormulaC11H10Cl2N2O3
Molecular Weight289.12 g/mol
Exact Mass288.01
IUPAC Name(2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESNC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C11H10Cl2N2O3/c12-4-1-6(13)9-5(10(14)16)3-8(11(17)18)15-7(9)2-4/h1-2,5,8,15H,3H2,(H2,14,16)(H,17,18)/t5-,8-/m0/s1
InChIKeyPUDDGGNDHQKNSV-XNCJUZBTSA-N
XLogP1.83
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168485) is (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is NC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is PUDDGGNDHQKNSV-XNCJUZBTSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3/c12-4-1-6(13)9-5(10(14)16)3-8(11(17)18)15-7(9)2-4/h1-2,5,8,15H,3H2,(H2,14,16)(H,17,18)/t5-,8-/m0/s1.
What are the key properties of (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 289.12 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-carbamoyl-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).