2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid

C10H15NO3S — CID 130624267

IUPAC2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CC2CC1CS2
InChIInChI=1S/C10H15NO3S/c1-10(2,9(13)14)8(12)11-4-7-3-6(11)5-15-7/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyGCMXFDJPNWPPML-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.81
Rot. Bonds2

About 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid

2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid (PubChem CID 130624267) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
PubChem CID130624267
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CC2CC1CS2
InChIInChI=1S/C10H15NO3S/c1-10(2,9(13)14)8(12)11-4-7-3-6(11)5-15-7/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyGCMXFDJPNWPPML-UHFFFAOYSA-N
XLogP0.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
CID 130647497
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 126601340
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
CID 130679894
N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130689865
N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 122272937
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
N-(2-chloroacetyl)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 131093282
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
(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
3-(3,4-dihydroxypyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 106670964

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid (CID 130624267) is 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid is CC(C)(C(=O)O)C(=O)N1CC2CC1CS2.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
The InChIKey is GCMXFDJPNWPPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-10(2,9(13)14)8(12)11-4-7-3-6(11)5-15-7/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid?
2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid has a molecular weight of 229.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid is sourced from PubChem (CID 130624267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).