tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate

C17H21F2NO2 — CID 141022118

IUPACtert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(F)CCCC2c2cccc(F)c21
InChIInChI=1S/C17H21F2NO2/c1-16(2,3)22-15(21)20-10-17(19)9-5-7-12(17)11-6-4-8-13(18)14(11)20/h4,6,8,12H,5,7,9-10H2,1-3H3
InChIKeyBXCMYHQHZSFCMU-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.56
Rot. Bonds

About tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate

tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate (PubChem CID 141022118) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate
PubChem CID141022118
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nametert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(F)CCCC2c2cccc(F)c21
InChIInChI=1S/C17H21F2NO2/c1-16(2,3)22-15(21)20-10-17(19)9-5-7-12(17)11-6-4-8-13(18)14(11)20/h4,6,8,12H,5,7,9-10H2,1-3H3
InChIKeyBXCMYHQHZSFCMU-UHFFFAOYSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate?
The IUPAC name of tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate (CID 141022118) is tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate.
What is the SMILES notation for tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate?
The canonical SMILES for tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate is CC(C)(C)OC(=O)N1CC2(F)CCCC2c2cccc(F)c21.
What is the InChIKey of tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate?
The InChIKey is BXCMYHQHZSFCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-16(2,3)22-15(21)20-10-17(19)9-5-7-12(17)11-6-4-8-13(18)14(11)20/h4,6,8,12H,5,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate?
tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3a,6-difluoro-2,3,4,9b-tetrahydro-1H-cyclopenta[c]quinoline-5-carboxylate is sourced from PubChem (CID 141022118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).