tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate

C26H34N2O5S — CID 146413342

IUPACtert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate
SMILESCc1ccccc1CN1CC2(CCOCC2)Oc2nc(CCC(=O)OC(C)(C)C)ccc2S1=O
InChIInChI=1S/C26H34N2O5S/c1-19-7-5-6-8-20(19)17-28-18-26(13-15-31-16-14-26)33-24-22(34(28)30)11-9-21(27-24)10-12-23(29)32-25(2,3)4/h5-9,11H,10,12-18H2,1-4H3
InChIKeyILMWLLQZYRBHEQ-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate

tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate (PubChem CID 146413342) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate
PubChem CID146413342
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Nametert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate
SMILESCc1ccccc1CN1CC2(CCOCC2)Oc2nc(CCC(=O)OC(C)(C)C)ccc2S1=O
InChIInChI=1S/C26H34N2O5S/c1-19-7-5-6-8-20(19)17-28-18-26(13-15-31-16-14-26)33-24-22(34(28)30)11-9-21(27-24)10-12-23(29)32-25(2,3)4/h5-9,11H,10,12-18H2,1-4H3
InChIKeyILMWLLQZYRBHEQ-UHFFFAOYSA-N
XLogP4.13
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate with MolForge

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Related Compounds

3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol
CID 146413047
tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
CID 86623615
tert-butyl 2-(7-methyl-5-oxospiro[7H-pyrano[4,3-b]pyridine-8,1'-cyclopropane]-2-yl)acetate
CID 167603538
6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline
CID 146413376
tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
CID 167741397
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413205
tert-butyl 3-[2-(5-methyl-1,3-oxazol-4-yl)phenyl]propanoate
CID 141059646
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate (CID 146413342) is tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate is Cc1ccccc1CN1CC2(CCOCC2)Oc2nc(CCC(=O)OC(C)(C)C)ccc2S1=O.
What is the InChIKey of tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate?
The InChIKey is ILMWLLQZYRBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-19-7-5-6-8-20(19)17-28-18-26(13-15-31-16-14-26)33-24-22(34(28)30)11-9-21(27-24)10-12-23(29)32-25(2,3)4/h5-9,11H,10,12-18H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate?
tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate has a molecular weight of 486.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate is sourced from PubChem (CID 146413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).