tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate

C16H17NO5 — CID 138971207

IUPACtert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccccc2C12CCC(=O)O2
InChIInChI=1S/C16H17NO5/c1-15(2,3)22-14(20)17-13(19)10-6-4-5-7-11(10)16(17)9-8-12(18)21-16/h4-7H,8-9H2,1-3H3
InChIKeyACNCSCREBUQKLV-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.57
Rot. Bonds

About tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate

tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate (PubChem CID 138971207) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate
PubChem CID138971207
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccccc2C12CCC(=O)O2
InChIInChI=1S/C16H17NO5/c1-15(2,3)22-14(20)17-13(19)10-6-4-5-7-11(10)16(17)9-8-12(18)21-16/h4-7H,8-9H2,1-3H3
InChIKeyACNCSCREBUQKLV-UHFFFAOYSA-N
XLogP2.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1S)-3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-carboxylate
CID 99872278
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
CID 174064131
CID 174064131
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 3-trimethylstannylspiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70343549
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate?
The IUPAC name of tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate (CID 138971207) is tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate.
What is the SMILES notation for tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate?
The canonical SMILES for tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccccc2C12CCC(=O)O2.
What is the InChIKey of tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate?
The InChIKey is ACNCSCREBUQKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-15(2,3)22-14(20)17-13(19)10-6-4-5-7-11(10)16(17)9-8-12(18)21-16/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate?
tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5'-dioxospiro[isoindole-1,2'-oxolane]-2-carboxylate is sourced from PubChem (CID 138971207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).