tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate

C23H35NO7S — CID 91302931

IUPACtert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCOc1ccc(C2(CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1
InChIInChI=1S/C23H35NO7S/c1-21(2,3)30-19(25)16-23(17-8-10-18(29-7)11-9-17)12-13-24(14-15-32(23,27)28)20(26)31-22(4,5)6/h8-11H,12-16H2,1-7H3
InChIKeyMDWJBHJBDZSDJY-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate

tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 91302931) has the molecular formula C23H35NO7S and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID91302931
Molecular FormulaC23H35NO7S
Molecular Weight469.60 g/mol
Exact Mass469.21
IUPAC Nametert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCOc1ccc(C2(CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1
InChIInChI=1S/C23H35NO7S/c1-21(2,3)30-19(25)16-23(17-8-10-18(29-7)11-9-17)12-13-24(14-15-32(23,27)28)20(26)31-22(4,5)6/h8-11H,12-16H2,1-7H3
InChIKeyMDWJBHJBDZSDJY-UHFFFAOYSA-N
XLogP3.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 22276436
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 156626504
tert-butyl 3-(4-methoxyphenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 134950588
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-hydroxy-4-[2-(2-hydroxyethyl)-5-methoxyphenyl]piperidine-1-carboxylate
CID 170109914
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 91302931) is tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate is COc1ccc(C2(CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1.
What is the InChIKey of tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is MDWJBHJBDZSDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO7S/c1-21(2,3)30-19(25)16-23(17-8-10-18(29-7)11-9-17)12-13-24(14-15-32(23,27)28)20(26)31-22(4,5)6/h8-11H,12-16H2,1-7H3.
What are the key properties of tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-methoxyphenyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 91302931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).