(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid

C14H15NO4 — CID 102476884

IUPAC(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
SMILESCOC(=O)N1c2ccccc2C=C[C@H]1[C@H](C)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9(13(16)17)11-8-7-10-5-3-4-6-12(10)15(11)14(18)19-2/h3-9,11H,1-2H3,(H,16,17)/t9-,11-/m0/s1
InChIKeyJRILYSNMIUTKPV-ONGXEEELSA-N
MW261.28 g/mol
LogP2.38
Rot. Bonds2

About (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid

(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid (PubChem CID 102476884) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
PubChem CID102476884
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
SMILESCOC(=O)N1c2ccccc2C=C[C@H]1[C@H](C)C(=O)O
InChIInChI=1S/C14H15NO4/c1-9(13(16)17)11-8-7-10-5-3-4-6-12(10)15(11)14(18)19-2/h3-9,11H,1-2H3,(H,16,17)/t9-,11-/m0/s1
InChIKeyJRILYSNMIUTKPV-ONGXEEELSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methoxycarbonyl-2H-quinolin-2-yl)-2-trimethylsilylacetic acid
CID 11493461
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
CID 11687850
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate
CID 174383459
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
phenyl 2-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-quinoline-1-carboxylate
CID 102276088
methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
CID 101445565
(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136585449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid (CID 102476884) is (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid is COC(=O)N1c2ccccc2C=C[C@H]1[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid?
The InChIKey is JRILYSNMIUTKPV-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(13(16)17)11-8-7-10-5-3-4-6-12(10)15(11)14(18)19-2/h3-9,11H,1-2H3,(H,16,17)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid?
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid is sourced from PubChem (CID 102476884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).