2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one

C10H18N2OS — CID 130679894

IUPAC2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
SMILESCC(C)C(N)C(=O)N1CC2CC1CS2
InChIInChI=1S/C10H18N2OS/c1-6(2)9(11)10(13)12-4-8-3-7(12)5-14-8/h6-9H,3-5,11H2,1-2H3
InChIKeyPXDLGWVOWSMTKC-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.69
Rot. Bonds2

About 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one

2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one (PubChem CID 130679894) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
PubChem CID130679894
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
SMILESCC(C)C(N)C(=O)N1CC2CC1CS2
InChIInChI=1S/C10H18N2OS/c1-6(2)9(11)10(13)12-4-8-3-7(12)5-14-8/h6-9H,3-5,11H2,1-2H3
InChIKeyPXDLGWVOWSMTKC-UHFFFAOYSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylbutan-1-one
CID 79012311
1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60952757
2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
CID 131232833
1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
CID 127001286
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79180939
N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130689865
(2R)-2-amino-1-(6-azabicyclo[3.2.0]heptan-6-yl)-3-methylbutan-1-one;hydrochloride
CID 130762788
(3R)-4-[(2R)-2-amino-3-methylbutanoyl]thiomorpholine-3-carbonitrile
CID 25030828
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
(2S)-1-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-2-amino-3-methylbutan-1-one
CID 96554988

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one?
The IUPAC name of 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one (CID 130679894) is 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one is CC(C)C(N)C(=O)N1CC2CC1CS2.
What is the InChIKey of 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one?
The InChIKey is PXDLGWVOWSMTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-6(2)9(11)10(13)12-4-8-3-7(12)5-14-8/h6-9H,3-5,11H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one?
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one has a molecular weight of 214.33 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one is sourced from PubChem (CID 130679894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).