tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate

C28H33NO6S — CID 71008805

IUPACtert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate
SMILESCC(C)Oc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)C2(CCC2)N(C(=O)OC(C)(C)C)CC4)c1
InChIInChI=1S/C28H33NO6S/c1-18(2)33-19-8-6-9-20(16-19)36(31,32)21-10-11-22-23-12-15-29(26(30)35-27(3,4)5)28(13-7-14-28)25(23)34-24(22)17-21/h6,8-11,16-18H,7,12-15H2,1-5H3
InChIKeyVSFONMNMXYDSJS-UHFFFAOYSA-N
MW511.64 g/mol
LogP6.23
Rot. Bonds4

About tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate

tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate (PubChem CID 71008805) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate
PubChem CID71008805
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Nametert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate
SMILESCC(C)Oc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)C2(CCC2)N(C(=O)OC(C)(C)C)CC4)c1
InChIInChI=1S/C28H33NO6S/c1-18(2)33-19-8-6-9-20(16-19)36(31,32)21-10-11-22-23-12-15-29(26(30)35-27(3,4)5)28(13-7-14-28)25(23)34-24(22)17-21/h6,8-11,16-18H,7,12-15H2,1-5H3
InChIKeyVSFONMNMXYDSJS-UHFFFAOYSA-N
XLogP6.23
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 67324040
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
CID 178027182
2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
CID 58728708
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 8-(benzenesulfonyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86668002
tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 141343221
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
tert-butyl 1-methyl-2,4-dioxo-8-(4-propan-2-yloxyphenyl)-1,3-diazaspiro[4.5]decane-3-carboxylate
CID 147975531
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl 7-[2-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
CID 86721534
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate (CID 71008805) is tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate is CC(C)Oc1cccc(S(=O)(=O)c2ccc3c4c(oc3c2)C2(CCC2)N(C(=O)OC(C)(C)C)CC4)c1.
What is the InChIKey of tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate?
The InChIKey is VSFONMNMXYDSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-18(2)33-19-8-6-9-20(16-19)36(31,32)21-10-11-22-23-12-15-29(26(30)35-27(3,4)5)28(13-7-14-28)25(23)34-24(22)17-21/h6,8-11,16-18H,7,12-15H2,1-5H3.
What are the key properties of tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate?
tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate is sourced from PubChem (CID 71008805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).