ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

C15H13F3N2O3 — CID 14127986

IUPACethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C15H13F3N2O3/c1-2-23-15(22)7-5-20(6-3-4-6)13-8(14(7)21)12(19)10(17)9(16)11(13)18/h5-6H,2-4,19H2,1H3
InChIKeyBOFBKJLYZUFZMV-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.51
Rot. Bonds3

About ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 14127986) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID14127986
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Nameethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)c(N)c2c1=O
InChIInChI=1S/C15H13F3N2O3/c1-2-23-15(22)7-5-20(6-3-4-6)13-8(14(7)21)12(19)10(17)9(16)11(13)18/h5-6H,2-4,19H2,1H3
InChIKeyBOFBKJLYZUFZMV-UHFFFAOYSA-N
XLogP2.51
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 54477995
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15729405
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 14127986) is ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(F)c(F)c(N)c2c1=O.
What is the InChIKey of ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is BOFBKJLYZUFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-2-23-15(22)7-5-20(6-3-4-6)13-8(14(7)21)12(19)10(17)9(16)11(13)18/h5-6H,2-4,19H2,1H3.
What are the key properties of ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14127986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).