1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C18H25NO2 — CID 66470556

IUPAC1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(c1ccccc1)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C18H25NO2/c1-13(14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)11-12-17(19)18(20)21/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,20,21)
InChIKeyBCFLDGZUPWIDQJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.86
Rot. Bonds3

About 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66470556) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66470556
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCC(c1ccccc1)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C18H25NO2/c1-13(14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)11-12-17(19)18(20)21/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,20,21)
InChIKeyBCFLDGZUPWIDQJ-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-[1-(5-bromofuran-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 104654112
1-[1-(1,3-thiazol-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470148
1-butan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471933
1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470754
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-pentan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470149
(1S,3S,4R,6S)-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565055
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 132550857
1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041053
6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
CID 101182448

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66470556) is 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CC(c1ccccc1)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is BCFLDGZUPWIDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(14-7-3-2-4-8-14)19-16-10-6-5-9-15(16)11-12-17(19)18(20)21/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,20,21).
What are the key properties of 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66470556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).