tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate

C20H29NO4S — CID 165069048

IUPACtert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CS(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C20H29NO4S/c1-19(2,3)25-18(22)21-12-11-20(15-21)10-9-16(13-20)14-26(23,24)17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
InChIKeyZDMFBEKLZCYVHT-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate

tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate (PubChem CID 165069048) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
PubChem CID165069048
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CS(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C20H29NO4S/c1-19(2,3)25-18(22)21-12-11-20(15-21)10-9-16(13-20)14-26(23,24)17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
InChIKeyZDMFBEKLZCYVHT-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R,7S,8R)-8-hydroxy-7-methyl-2-azaspiro[4.5]decane-2-carboxylate
CID 163396496
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 7-(aminomethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 82379496
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 8-carbamoyl-2-azaspiro[4.4]nonane-2-carboxylate
CID 167430090
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
8-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 71305275
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate (CID 165069048) is tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CS(=O)(=O)c3ccccc3)C2)C1.
What is the InChIKey of tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
The InChIKey is ZDMFBEKLZCYVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-19(2,3)25-18(22)21-12-11-20(15-21)10-9-16(13-20)14-26(23,24)17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3.
What are the key properties of tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate has a molecular weight of 379.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 165069048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).