tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

C29H39NO5S — CID 135015610

IUPACtert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12CCCC[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H39NO5S/c1-28(2,3)35-27(31)30-25(21-34-20-23-12-6-4-7-13-23)17-19-29(30)18-11-10-14-24(29)22-36(32,33)26-15-8-5-9-16-26/h4-9,12-13,15-16,24-25H,10-11,14,17-22H2,1-3H3/t24-,25-,29-/m0/s1
InChIKeySPHWMNPHQQJFGV-QEMZJVQQSA-N
MW513.70 g/mol
LogP6.01
Rot. Bonds7

About tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 135015610) has the molecular formula C29H39NO5S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID135015610
Molecular FormulaC29H39NO5S
Molecular Weight513.70 g/mol
Exact Mass513.25
IUPAC Nametert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12CCCC[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H39NO5S/c1-28(2,3)35-27(31)30-25(21-34-20-23-12-6-4-7-13-23)17-19-29(30)18-11-10-14-24(29)22-36(32,33)26-15-8-5-9-16-26/h4-9,12-13,15-16,24-25H,10-11,14,17-22H2,1-3H3/t24-,25-,29-/m0/s1
InChIKeySPHWMNPHQQJFGV-QEMZJVQQSA-N
XLogP6.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (CID 135015610) is tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)CC[C@]12CCCC[C@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is SPHWMNPHQQJFGV-QEMZJVQQSA-N. The full InChI is InChI=1S/C29H39NO5S/c1-28(2,3)35-27(31)30-25(21-34-20-23-12-6-4-7-13-23)17-19-29(30)18-11-10-14-24(29)22-36(32,33)26-15-8-5-9-16-26/h4-9,12-13,15-16,24-25H,10-11,14,17-22H2,1-3H3/t24-,25-,29-/m0/s1.
What are the key properties of tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S,6R)-6-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 135015610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).