(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

C13H17NO2 — CID 99981851

IUPAC(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
SMILESCC(C)[C@@H]1C[C@H](C(=O)O)c2ccccc2N1
InChIInChI=1S/C13H17NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/h3-6,8,10,12,14H,7H2,1-2H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyCYALGXBDAAHLKY-JQWIXIFHSA-N
MW219.28 g/mol
LogP2.69
Rot. Bonds2

About (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid (PubChem CID 99981851) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
PubChem CID99981851
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
SMILESCC(C)[C@@H]1C[C@H](C(=O)O)c2ccccc2N1
InChIInChI=1S/C13H17NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/h3-6,8,10,12,14H,7H2,1-2H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyCYALGXBDAAHLKY-JQWIXIFHSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 95566944
(1S,3R)-3-carbamoyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15404757
N-butan-2-yl-N-ethyl-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 43274787
2-methyl-N-propan-2-yl-N-propyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 43269802
2-methyl-N-pentan-3-yl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 24691290
N-(1-methoxypropan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 24693133
5-(2-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 13416193
2-[2,3-dihydro-1H-indole-3-carbonyl(methyl)amino]propanoic acid
CID 80566211
N-(1-phenylethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566091
2-methyl-1-(1,2,3,4-tetrahydroquinolin-4-yl)pentan-1-one
CID 107890284
N-[(2S,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylacetamide
CID 687227
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 104967543

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid (CID 99981851) is (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid is CC(C)[C@@H]1C[C@H](C(=O)O)c2ccccc2N1.
What is the InChIKey of (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
The InChIKey is CYALGXBDAAHLKY-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/h3-6,8,10,12,14H,7H2,1-2H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?
(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid is sourced from PubChem (CID 99981851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).