ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate

C19H20F2N2O4 — CID 58134665

IUPACethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(N)c3c1=O)OC(C)CC21CCC1
InChIInChI=1S/C19H20F2N2O4/c1-3-26-18(25)10-8-23-15-11(16(10)24)14(22)12(20)13(21)17(15)27-9(2)7-19(23)5-4-6-19/h8-9H,3-7,22H2,1-2H3
InChIKeyJJDQPEDKEXSACX-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.09
Rot. Bonds2

About ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate

ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate (PubChem CID 58134665) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate
PubChem CID58134665
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Nameethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(N)c3c1=O)OC(C)CC21CCC1
InChIInChI=1S/C19H20F2N2O4/c1-3-26-18(25)10-8-23-15-11(16(10)24)14(22)12(20)13(21)17(15)27-9(2)7-19(23)5-4-6-19/h8-9H,3-7,22H2,1-2H3
InChIKeyJJDQPEDKEXSACX-UHFFFAOYSA-N
XLogP3.09
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate (CID 58134665) is ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)c(N)c3c1=O)OC(C)CC21CCC1.
What is the InChIKey of ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate?
The InChIKey is JJDQPEDKEXSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-3-26-18(25)10-8-23-15-11(16(10)24)14(22)12(20)13(21)17(15)27-9(2)7-19(23)5-4-6-19/h8-9H,3-7,22H2,1-2H3.
What are the key properties of ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate?
ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-7,8-difluoro-11-methyl-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 58134665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).