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

C19H28N2O6S — CID 52918623

IUPACtert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C19H28N2O6S/c1-18(2,3)27-17(22)20-11-9-19(10-12-20)21(13-14-26-19)28(23,24)16-7-5-15(25-4)6-8-16/h5-8H,9-14H2,1-4H3
InChIKeyKORKLACAKOPOTB-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.44
Rot. Bonds3

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

tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 52918623) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID52918623
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C19H28N2O6S/c1-18(2,3)27-17(22)20-11-9-19(10-12-20)21(13-14-26-19)28(23,24)16-7-5-15(25-4)6-8-16/h5-8H,9-14H2,1-4H3
InChIKeyKORKLACAKOPOTB-UHFFFAOYSA-N
XLogP2.44
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4-azaspiro[4.5]decane-8-carboxylate
CID 90139073
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-sulfanyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 122605910
2-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 22584149
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
4-(4-methoxyphenyl)sulfonyl-8-methylidene-1-oxa-4-aza-8-azoniaspiro[4.5]decane
CID 91177963
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 46195040
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[4.5]decane-9-carboxylate;tert-butyl 1-oxa-4,9-diazaspiro[4.5]decane-9-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;4-(4-methoxyphenyl)sulfonyl-1-oxa-4,9-diazaspiro[4.5]decane
CID 159971484
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-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-naphthalen-2-yloxyethanone
CID 22584242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate (CID 52918623) is tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate is COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is KORKLACAKOPOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-18(2,3)27-17(22)20-11-9-19(10-12-20)21(13-14-26-19)28(23,24)16-7-5-15(25-4)6-8-16/h5-8H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 2.44, 3 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-4,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 52918623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).