tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate

C20H24F2N2O3 — CID 90135612

IUPACtert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CC1(CCC(F)(F)CC1)C(=O)N2
InChIInChI=1S/C20H24F2N2O3/c1-18(2,3)27-15(25)5-4-13-10-14-11-19(6-8-20(21,22)9-7-19)17(26)24-16(14)23-12-13/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,24,26)/b5-4+
InChIKeyTZDJDGKEEFTSFN-SNAWJCMRSA-N
MW378.42 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate

tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate (PubChem CID 90135612) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate
PubChem CID90135612
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Nametert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CC1(CCC(F)(F)CC1)C(=O)N2
InChIInChI=1S/C20H24F2N2O3/c1-18(2,3)27-15(25)5-4-13-10-14-11-19(6-8-20(21,22)9-7-19)17(26)24-16(14)23-12-13/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,24,26)/b5-4+
InChIKeyTZDJDGKEEFTSFN-SNAWJCMRSA-N
XLogP4.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate (CID 90135612) is tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc2c(c1)CC1(CCC(F)(F)CC1)C(=O)N2.
What is the InChIKey of tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate?
The InChIKey is TZDJDGKEEFTSFN-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c1-18(2,3)27-15(25)5-4-13-10-14-11-19(6-8-20(21,22)9-7-19)17(26)24-16(14)23-12-13/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,24,26)/b5-4+.
What are the key properties of tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate?
tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4',4'-difluoro-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,1'-cyclohexane]-3-yl)prop-2-enoate is sourced from PubChem (CID 90135612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).