(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid

C13H15NO4 — CID 136585449

IUPAC(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCOC(=O)N1c2ccccc2[C@H](C(=O)O)C[C@@H]1C
InChIInChI=1S/C13H15NO4/c1-8-7-10(12(15)16)9-5-3-4-6-11(9)14(8)13(17)18-2/h3-6,8,10H,7H2,1-2H3,(H,15,16)/t8-,10+/m0/s1
InChIKeyAFKXHCIHRCZPNO-WCBMZHEXSA-N
MW249.27 g/mol
LogP2.22
Rot. Bonds1

About (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid

(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 136585449) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID136585449
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCOC(=O)N1c2ccccc2[C@H](C(=O)O)C[C@@H]1C
InChIInChI=1S/C13H15NO4/c1-8-7-10(12(15)16)9-5-3-4-6-11(9)14(8)13(17)18-2/h3-6,8,10H,7H2,1-2H3,(H,15,16)/t8-,10+/m0/s1
InChIKeyAFKXHCIHRCZPNO-WCBMZHEXSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69401406
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
furan;(2S)-1-[2-(4-methoxyphenyl)acetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69422396
2-methyl-1-[4-(trifluoromethoxy)benzoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 69401928
methyl (2R,4S)-2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10110264
N-benzyl-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 69401991
methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10133097
[(2S)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 69402619
methyl (3aR,8bR)-1,2,3a,8b-tetrahydrofuro[2,3-b]indole-4-carboxylate
CID 102498665
1-acetyl-2-methyl-3,4-dihydro-2H-quinoline-4-carbaldehyde
CID 102567879
(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935797
(2R,4S)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935794

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 136585449) is (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid is COC(=O)N1c2ccccc2[C@H](C(=O)O)C[C@@H]1C.
What is the InChIKey of (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is AFKXHCIHRCZPNO-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-7-10(12(15)16)9-5-3-4-6-11(9)14(8)13(17)18-2/h3-6,8,10H,7H2,1-2H3,(H,15,16)/t8-,10+/m0/s1.
What are the key properties of (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid?
(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 136585449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).