tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate

C20H29NO6S — CID 90139073

IUPACtert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCC(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C20H29NO6S/c1-19(2,3)27-18(22)15-9-11-20(12-10-15)21(13-14-26-20)28(23,24)17-7-5-16(25-4)6-8-17/h5-8,15H,9-14H2,1-4H3
InChIKeyVSJFCZASZMBXNE-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate

tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate (PubChem CID 90139073) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate
PubChem CID90139073
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Nametert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCC(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C20H29NO6S/c1-19(2,3)27-18(22)15-9-11-20(12-10-15)21(13-14-26-20)28(23,24)17-7-5-16(25-4)6-8-17/h5-8,15H,9-14H2,1-4H3
InChIKeyVSJFCZASZMBXNE-UHFFFAOYSA-N
XLogP2.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
4-(4-methoxyphenyl)sulfonyl-8-sulfanyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 122605910
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622
4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane
CID 91177963
2-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 22584149
(2-methoxyphenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 16803302
8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 46195040
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
8-(4-methoxyphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830285
8-(2,5-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830263
1-[4-[(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 52918753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate (CID 90139073) is tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate is COc1ccc(S(=O)(=O)N2CCOC23CCC(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is VSJFCZASZMBXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-19(2,3)27-18(22)15-9-11-20(12-10-15)21(13-14-26-20)28(23,24)17-7-5-16(25-4)6-8-17/h5-8,15H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 90139073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).