tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

C32H43NO5S — CID 135015394

IUPACtert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESC=CCC(C1CCCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H43NO5S/c1-5-14-29(39(35,36)27-17-10-7-11-18-27)28-19-12-13-21-32(28)22-20-26(33(32)30(34)38-31(2,3)4)24-37-23-25-15-8-6-9-16-25/h5-11,15-18,26,28-29H,1,12-14,19-24H2,2-4H3/t26-,28?,29?,32-/m0/s1
InChIKeyWYIGKXIEYGLREK-XAYBEZRUSA-N
MW553.77 g/mol
LogP6.95
Rot. Bonds9

About tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 135015394) has the molecular formula C32H43NO5S and a molecular weight of 553.77 g/mol. Its IUPAC name is tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID135015394
Molecular FormulaC32H43NO5S
Molecular Weight553.77 g/mol
Exact Mass553.29
IUPAC Nametert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
SMILESC=CCC(C1CCCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H43NO5S/c1-5-14-29(39(35,36)27-17-10-7-11-18-27)28-19-12-13-21-32(28)22-20-26(33(32)30(34)38-31(2,3)4)24-37-23-25-15-8-6-9-16-25/h5-11,15-18,26,28-29H,1,12-14,19-24H2,2-4H3/t26-,28?,29?,32-/m0/s1
InChIKeyWYIGKXIEYGLREK-XAYBEZRUSA-N
XLogP6.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate (CID 135015394) is tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is C=CCC(C1CCCC[C@]12CC[C@@H](COCc1ccccc1)N2C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is WYIGKXIEYGLREK-XAYBEZRUSA-N. The full InChI is InChI=1S/C32H43NO5S/c1-5-14-29(39(35,36)27-17-10-7-11-18-27)28-19-12-13-21-32(28)22-20-26(33(32)30(34)38-31(2,3)4)24-37-23-25-15-8-6-9-16-25/h5-11,15-18,26,28-29H,1,12-14,19-24H2,2-4H3/t26-,28?,29?,32-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 553.77 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-6-[1-(benzenesulfonyl)but-3-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 135015394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).