(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

C14H23NO2S — CID 11694674

IUPAC(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)CC=C1CCC2(CC1)N[C@H](C(=O)O)CS2
InChIInChI=1S/C14H23NO2S/c1-10(2)3-4-11-5-7-14(8-6-11)15-12(9-18-14)13(16)17/h4,10,12,15H,3,5-9H2,1-2H3,(H,16,17)/b11-4-/t12-,14?/m0/s1
InChIKeySOFASGAUWGSNCD-BFWZZHMZSA-N
MW269.41 g/mol
LogP3.02
Rot. Bonds3

About (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 11694674) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID11694674
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)CC=C1CCC2(CC1)N[C@H](C(=O)O)CS2
InChIInChI=1S/C14H23NO2S/c1-10(2)3-4-11-5-7-14(8-6-11)15-12(9-18-14)13(16)17/h4,10,12,15H,3,5-9H2,1-2H3,(H,16,17)/b11-4-/t12-,14?/m0/s1
InChIKeySOFASGAUWGSNCD-BFWZZHMZSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 11694674) is (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)CC=C1CCC2(CC1)N[C@H](C(=O)O)CS2.
What is the InChIKey of (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SOFASGAUWGSNCD-BFWZZHMZSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10(2)3-4-11-5-7-14(8-6-11)15-12(9-18-14)13(16)17/h4,10,12,15H,3,5-9H2,1-2H3,(H,16,17)/b11-4-/t12-,14?/m0/s1.
What are the key properties of (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 269.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(3-methylbutylidene)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 11694674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).