tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate

C17H19ClFNO3 — CID 18516358

IUPACtert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(F)CCCC2c2cc(Cl)ccc21
InChIInChI=1S/C17H19ClFNO3/c1-16(2,3)23-15(22)20-13-7-6-10(18)9-11(13)12-5-4-8-17(12,19)14(20)21/h6-7,9,12H,4-5,8H2,1-3H3
InChIKeyMCOUAWXHMKCLPV-UHFFFAOYSA-N
MW339.79 g/mol
LogP4.60
Rot. Bonds

About tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate

tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate (PubChem CID 18516358) has the molecular formula C17H19ClFNO3 and a molecular weight of 339.79 g/mol. Its IUPAC name is tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
PubChem CID18516358
Molecular FormulaC17H19ClFNO3
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Nametert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2(F)CCCC2c2cc(Cl)ccc21
InChIInChI=1S/C17H19ClFNO3/c1-16(2,3)23-15(22)20-13-7-6-10(18)9-11(13)12-5-4-8-17(12,19)14(20)21/h6-7,9,12H,4-5,8H2,1-3H3
InChIKeyMCOUAWXHMKCLPV-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate?
The IUPAC name of tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate (CID 18516358) is tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2(F)CCCC2c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate?
The InChIKey is MCOUAWXHMKCLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO3/c1-16(2,3)23-15(22)20-13-7-6-10(18)9-11(13)12-5-4-8-17(12,19)14(20)21/h6-7,9,12H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate?
tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate has a molecular weight of 339.79 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate is sourced from PubChem (CID 18516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).