tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate

C16H19NO3 — CID 175526815

IUPACtert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2ccccc2C12CC2
InChIInChI=1S/C16H19NO3/c1-15(2,3)20-14(19)17-10-13(18)11-6-4-5-7-12(11)16(17)8-9-16/h4-7H,8-10H2,1-3H3
InChIKeyINSCZUWMJYJLPN-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.11
Rot. Bonds

About tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate

tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate (PubChem CID 175526815) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
PubChem CID175526815
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2ccccc2C12CC2
InChIInChI=1S/C16H19NO3/c1-15(2,3)20-14(19)17-10-13(18)11-6-4-5-7-12(11)16(17)8-9-16/h4-7H,8-10H2,1-3H3
InChIKeyINSCZUWMJYJLPN-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-cyanospiro[indene-1,4'-piperidine]-1'-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate?
The IUPAC name of tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate (CID 175526815) is tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate is CC(C)(C)OC(=O)N1CC(=O)c2ccccc2C12CC2.
What is the InChIKey of tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate?
The InChIKey is INSCZUWMJYJLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-15(2,3)20-14(19)17-10-13(18)11-6-4-5-7-12(11)16(17)8-9-16/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate?
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 175526815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).