methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate

C20H28N2O5S — CID 53183481

IUPACmethyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC12CCCCC2
InChIInChI=1S/C20H28N2O5S/c1-27-18(23)10-13-21-19(24)17-14-22(15-20(17)11-6-3-7-12-20)28(25,26)16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24)
InChIKeyVFOAYZRECQVXKG-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.94
Rot. Bonds6

About methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate

methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate (PubChem CID 53183481) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate
PubChem CID53183481
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namemethyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC12CCCCC2
InChIInChI=1S/C20H28N2O5S/c1-27-18(23)10-13-21-19(24)17-14-22(15-20(17)11-6-3-7-12-20)28(25,26)16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24)
InChIKeyVFOAYZRECQVXKG-UHFFFAOYSA-N
XLogP1.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate (CID 53183481) is methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC12CCCCC2.
What is the InChIKey of methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate?
The InChIKey is VFOAYZRECQVXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-27-18(23)10-13-21-19(24)17-14-22(15-20(17)11-6-3-7-12-20)28(25,26)16-8-4-2-5-9-16/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,21,24).
What are the key properties of methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate?
methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate has a molecular weight of 408.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzenesulfonyl)-2-azaspiro[4.5]decane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 53183481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).