benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate

C23H31NO3S — CID 22467123

IUPACbenzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate
SMILESCC(C)CC=C1CCC2(CC1)SCC(=O)N2CCC(=O)OCc1ccccc1
InChIInChI=1S/C23H31NO3S/c1-18(2)8-9-19-10-13-23(14-11-19)24(21(25)17-28-23)15-12-22(26)27-16-20-6-4-3-5-7-20/h3-7,9,18H,8,10-17H2,1-2H3/b19-9-
InChIKeyUFFHRNVZVYATPJ-OCKHKDLRSA-N
MW401.57 g/mol
LogP4.94
Rot. Bonds7

About benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate

benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate (PubChem CID 22467123) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate
PubChem CID22467123
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Namebenzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate
SMILESCC(C)CC=C1CCC2(CC1)SCC(=O)N2CCC(=O)OCc1ccccc1
InChIInChI=1S/C23H31NO3S/c1-18(2)8-9-19-10-13-23(14-11-19)24(21(25)17-28-23)15-12-22(26)27-16-20-6-4-3-5-7-20/h3-7,9,18H,8,10-17H2,1-2H3/b19-9-
InChIKeyUFFHRNVZVYATPJ-OCKHKDLRSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate?
The IUPAC name of benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate (CID 22467123) is benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate.
What is the SMILES notation for benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate?
The canonical SMILES for benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate is CC(C)CC=C1CCC2(CC1)SCC(=O)N2CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate?
The InChIKey is UFFHRNVZVYATPJ-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-18(2)8-9-19-10-13-23(14-11-19)24(21(25)17-28-23)15-12-22(26)27-16-20-6-4-3-5-7-20/h3-7,9,18H,8,10-17H2,1-2H3/b19-9-.
What are the key properties of benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate?
benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate has a molecular weight of 401.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[8-(3-methylbutylidene)-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]propanoate is sourced from PubChem (CID 22467123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).