ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate

C15H13F3N2O3 — CID 70440355

IUPACethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(F)c(F)c(C3(N)CC3)c2c1=O
InChIInChI=1S/C15H13F3N2O3/c1-2-23-14(22)6-5-20-12-7(13(6)21)8(15(19)3-4-15)9(16)10(17)11(12)18/h5H,2-4,19H2,1H3,(H,20,21)
InChIKeyMPGOEQAVKULOAH-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.07
Rot. Bonds3

About ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 70440355) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID70440355
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Nameethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(F)c(F)c(C3(N)CC3)c2c1=O
InChIInChI=1S/C15H13F3N2O3/c1-2-23-14(22)6-5-20-12-7(13(6)21)8(15(19)3-4-15)9(16)10(17)11(12)18/h5H,2-4,19H2,1H3,(H,20,21)
InChIKeyMPGOEQAVKULOAH-UHFFFAOYSA-N
XLogP2.07
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate (CID 70440355) is ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)c(F)c(F)c(C3(N)CC3)c2c1=O.
What is the InChIKey of ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is MPGOEQAVKULOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-2-23-14(22)6-5-20-12-7(13(6)21)8(15(19)3-4-15)9(16)10(17)11(12)18/h5H,2-4,19H2,1H3,(H,20,21).
What are the key properties of ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 326.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 70440355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).