tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate

C15H17NO4 — CID 138963331

IUPACtert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CO2)C(=O)c2ccccc21
InChIInChI=1S/C15H17NO4/c1-14(2,3)20-13(18)16-8-15(9-19-15)12(17)10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3
InChIKeyCIBBCDAPZSOCPP-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.39
Rot. Bonds

About tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate

tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate (PubChem CID 138963331) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
PubChem CID138963331
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nametert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CO2)C(=O)c2ccccc21
InChIInChI=1S/C15H17NO4/c1-14(2,3)20-13(18)16-8-15(9-19-15)12(17)10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3
InChIKeyCIBBCDAPZSOCPP-UHFFFAOYSA-N
XLogP2.39
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 135029595
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CID 138983720
tert-butyl 1,4-dihydropyrazolo[4,5-c]quinoline-5-carboxylate
CID 11380239
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CID 134231147
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67225475
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 9H-acridine-10-carboxylate
CID 102499784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate?
The IUPAC name of tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate (CID 138963331) is tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate is CC(C)(C)OC(=O)N1CC2(CO2)C(=O)c2ccccc21.
What is the InChIKey of tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate?
The InChIKey is CIBBCDAPZSOCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-14(2,3)20-13(18)16-8-15(9-19-15)12(17)10-6-4-5-7-11(10)16/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate?
tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxospiro[2H-quinoline-3,2'-oxirane]-1-carboxylate is sourced from PubChem (CID 138963331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).