(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

C8H10N2O3S — CID 57006535

IUPAC(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC12C[C@]1(C(=O)O)N1C(=O)[C@@H](N)[C@H]1S2
InChIInChI=1S/C8H10N2O3S/c1-7-2-8(7,6(12)13)10-4(11)3(9)5(10)14-7/h3,5H,2,9H2,1H3,(H,12,13)/t3-,5-,7?,8-/m1/s1
InChIKeyIQOFOCKHFKQESX-MXXKVQFXSA-N
MW214.25 g/mol
LogP-0.79
Rot. Bonds1

About (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid

(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (PubChem CID 57006535) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
PubChem CID57006535
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
SMILESCC12C[C@]1(C(=O)O)N1C(=O)[C@@H](N)[C@H]1S2
InChIInChI=1S/C8H10N2O3S/c1-7-2-8(7,6(12)13)10-4(11)3(9)5(10)14-7/h3,5H,2,9H2,1H3,(H,12,13)/t3-,5-,7?,8-/m1/s1
InChIKeyIQOFOCKHFKQESX-MXXKVQFXSA-N
XLogP-0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The IUPAC name of (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid (CID 57006535) is (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid.
What is the SMILES notation for (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The canonical SMILES for (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is CC12C[C@]1(C(=O)O)N1C(=O)[C@@H](N)[C@H]1S2.
What is the InChIKey of (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
The InChIKey is IQOFOCKHFKQESX-MXXKVQFXSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-7-2-8(7,6(12)13)10-4(11)3(9)5(10)14-7/h3,5H,2,9H2,1H3,(H,12,13)/t3-,5-,7?,8-/m1/s1.
What are the key properties of (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid?
(2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid has a molecular weight of 214.25 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-7-amino-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid is sourced from PubChem (CID 57006535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).