tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate

C23H35N3O7S — CID 152565605

IUPACtert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2ccc3c(n2)OC2(CCOCC2)CNS3(=O)=O)CC1
InChIInChI=1S/C23H35N3O7S/c1-22(2,3)33-21(27)26-11-6-17(7-12-26)8-13-31-19-5-4-18-20(25-19)32-23(9-14-30-15-10-23)16-24-34(18,28)29/h4-5,17,24H,6-16H2,1-3H3
InChIKeyYQKKAKFSUZJPSU-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate (PubChem CID 152565605) has the molecular formula C23H35N3O7S and a molecular weight of 497.61 g/mol. Its IUPAC name is tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate
PubChem CID152565605
Molecular FormulaC23H35N3O7S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Nametert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2ccc3c(n2)OC2(CCOCC2)CNS3(=O)=O)CC1
InChIInChI=1S/C23H35N3O7S/c1-22(2,3)33-21(27)26-11-6-17(7-12-26)8-13-31-19-5-4-18-20(25-19)32-23(9-14-30-15-10-23)16-24-34(18,28)29/h4-5,17,24H,6-16H2,1-3H3
InChIKeyYQKKAKFSUZJPSU-UHFFFAOYSA-N
XLogP2.72
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
CID 146399881
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
2-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 10526731
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate (CID 152565605) is tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOc2ccc3c(n2)OC2(CCOCC2)CNS3(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate?
The InChIKey is YQKKAKFSUZJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7S/c1-22(2,3)33-21(27)26-11-6-17(7-12-26)8-13-31-19-5-4-18-20(25-19)32-23(9-14-30-15-10-23)16-24-34(18,28)29/h4-5,17,24H,6-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 152565605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).