1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate

C19H24BrNO4 — CID 58198070

IUPAC1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
SMILESCOC(=O)C1(C)c2cc(Br)ccc2CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24BrNO4/c1-17(2,3)25-16(23)21-10-19(11-21)9-12-6-7-13(20)8-14(12)18(19,4)15(22)24-5/h6-8H,9-11H2,1-5H3
InChIKeyDIMUZXOTSBMNBP-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.67
Rot. Bonds1

About 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate (PubChem CID 58198070) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
PubChem CID58198070
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate
SMILESCOC(=O)C1(C)c2cc(Br)ccc2CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H24BrNO4/c1-17(2,3)25-16(23)21-10-19(11-21)9-12-6-7-13(20)8-14(12)18(19,4)15(22)24-5/h6-8H,9-11H2,1-5H3
InChIKeyDIMUZXOTSBMNBP-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate with MolForge

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Related Compounds

tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
CID 163980694
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784728
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 163820084
tert-butyl 3-[[(4-bromo-2-pyridinyl)amino]carbamoyl]-3-methylazetidine-1-carboxylate
CID 163216476
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
CID 143192754
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate (CID 58198070) is 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate is COC(=O)C1(C)c2cc(Br)ccc2CC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate?
The InChIKey is DIMUZXOTSBMNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-17(2,3)25-16(23)21-10-19(11-21)9-12-6-7-13(20)8-14(12)18(19,4)15(22)24-5/h6-8H,9-11H2,1-5H3.
What are the key properties of 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate has a molecular weight of 410.31 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl 6-bromo-1-methylspiro[3H-indene-2,3'-azetidine]-1,1'-dicarboxylate is sourced from PubChem (CID 58198070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).