6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C15H25NO3S — CID 119175335

IUPAC6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCSC(C(=O)N1CCC2(CC1)CC2C(=O)O)C(C)C
InChIInChI=1S/C15H25NO3S/c1-4-20-12(10(2)3)13(17)16-7-5-15(6-8-16)9-11(15)14(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)
InChIKeyYUSNRSRYZMPAIW-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.48
Rot. Bonds5

About 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175335) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175335
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCSC(C(=O)N1CCC2(CC1)CC2C(=O)O)C(C)C
InChIInChI=1S/C15H25NO3S/c1-4-20-12(10(2)3)13(17)16-7-5-15(6-8-16)9-11(15)14(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)
InChIKeyYUSNRSRYZMPAIW-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-6-propanoyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 174002395
1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119769
6-(2,2-dicyclopropylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514832
2-ethylsulfanyl-3-methyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403905
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
6-(3-methyl-2-phenylpentanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175638
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120978673
6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174589
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 119648398
6-(2-propylsulfonylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174715
6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174714

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175335) is 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CCSC(C(=O)N1CCC2(CC1)CC2C(=O)O)C(C)C.
What is the InChIKey of 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is YUSNRSRYZMPAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-20-12(10(2)3)13(17)16-7-5-15(6-8-16)9-11(15)14(18)19/h10-12H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).