2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid

C19H27FN2O2 — CID 118163935

IUPAC2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCc3cc(F)ccc3C2)CCN1C(=O)O
InChIInChI=1S/C19H27FN2O2/c1-19(2,3)17-11-16(7-9-22(17)18(23)24)21-8-6-13-10-15(20)5-4-14(13)12-21/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H,23,24)
InChIKeyGABFPZXWCAJQNR-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.74
Rot. Bonds1

About 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid

2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid (PubChem CID 118163935) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
PubChem CID118163935
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCc3cc(F)ccc3C2)CCN1C(=O)O
InChIInChI=1S/C19H27FN2O2/c1-19(2,3)17-11-16(7-9-22(17)18(23)24)21-8-6-13-10-15(20)5-4-14(13)12-21/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H,23,24)
InChIKeyGABFPZXWCAJQNR-UHFFFAOYSA-N
XLogP3.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560678
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044
1-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-1-methylurea
CID 14107047
2-butyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46212014
10-fluoro-2-nonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46212016
2-dodecyl-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46212018
10-fluoro-2-octyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 46212856
1-[2-(2-Hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one
CID 97400737
7-fluoro-N,2-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxamide
CID 97521737

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid (CID 118163935) is 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid is CC(C)(C)C1CC(N2CCc3cc(F)ccc3C2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
The InChIKey is GABFPZXWCAJQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-19(2,3)17-11-16(7-9-22(17)18(23)24)21-8-6-13-10-15(20)5-4-14(13)12-21/h4-5,10,16-17H,6-9,11-12H2,1-3H3,(H,23,24).
What are the key properties of 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 118163935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).