tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate

C17H22FNO2 — CID 141022129

IUPACtert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC2c2cccc(F)c21
InChIInChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-10-11-6-4-7-12(11)13-8-5-9-14(18)15(13)19/h5,8-9,11-12H,4,6-7,10H2,1-3H3
InChIKeyVSDCLEAIIDUFQU-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.46
Rot. Bonds

About tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate

tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate (PubChem CID 141022129) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate
PubChem CID141022129
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCC2c2cccc(F)c21
InChIInChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-10-11-6-4-7-12(11)13-8-5-9-14(18)15(13)19/h5,8-9,11-12H,4,6-7,10H2,1-3H3
InChIKeyVSDCLEAIIDUFQU-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate (CID 141022129) is tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate is CC(C)(C)OC(=O)N1CC2CCCC2c2cccc(F)c21.
What is the InChIKey of tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate?
The InChIKey is VSDCLEAIIDUFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-17(2,3)21-16(20)19-10-11-6-4-7-12(11)13-8-5-9-14(18)15(13)19/h5,8-9,11-12H,4,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate?
tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-1,2,3,3a,4,9b-hexahydrocyclopenta[c]quinoline-5-carboxylate is sourced from PubChem (CID 141022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).