6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid

C8H13N2O3S+ — CID 163802628

IUPAC6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(N)C(=O)[NH+]2C1C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p+1
InChIKeyNGHVIOIJCVXTGV-UHFFFAOYSA-O
MW217.27 g/mol
LogP-1.96
Rot. Bonds1

About 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid

6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 163802628) has the molecular formula C8H13N2O3S+ and a molecular weight of 217.27 g/mol. Its IUPAC name is 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID163802628
Molecular FormulaC8H13N2O3S+
Molecular Weight217.27 g/mol
Exact Mass217.06
IUPAC Name6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(N)C(=O)[NH+]2C1C(=O)O
InChIInChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p+1
InChIKeyNGHVIOIJCVXTGV-UHFFFAOYSA-O
XLogP-1.96
TPSA84.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid (CID 163802628) is 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(N)C(=O)[NH+]2C1C(=O)O.
What is the InChIKey of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NGHVIOIJCVXTGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p+1.
What are the key properties of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid?
6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of -1.96, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azoniabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 163802628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).