(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid

C12H16N2O6 — CID 71558958

IUPAC(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
SMILESCC(=O)N[C@@H]1C(N=O)C=C(C(=O)O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H16N2O6/c1-5(15)13-8-7(14-18)4-6(11(16)17)9-10(8)20-12(2,3)19-9/h4,7-10H,1-3H3,(H,13,15)(H,16,17)/t7?,8-,9-,10+/m1/s1
InChIKeyCFHFXKIQCXUQOH-BDBFLJFWSA-N
MW284.27 g/mol
LogP0.17
Rot. Bonds3

About (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid

(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid (PubChem CID 71558958) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
PubChem CID71558958
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
SMILESCC(=O)N[C@@H]1C(N=O)C=C(C(=O)O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H16N2O6/c1-5(15)13-8-7(14-18)4-6(11(16)17)9-10(8)20-12(2,3)19-9/h4,7-10H,1-3H3,(H,13,15)(H,16,17)/t7?,8-,9-,10+/m1/s1
InChIKeyCFHFXKIQCXUQOH-BDBFLJFWSA-N
XLogP0.17
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid (CID 71558958) is (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid is CC(=O)N[C@@H]1C(N=O)C=C(C(=O)O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is CFHFXKIQCXUQOH-BDBFLJFWSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-5(15)13-8-7(14-18)4-6(11(16)17)9-10(8)20-12(2,3)19-9/h4,7-10H,1-3H3,(H,13,15)(H,16,17)/t7?,8-,9-,10+/m1/s1.
What are the key properties of (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid?
(3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7-acetamido-2,2-dimethyl-6-nitroso-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 71558958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).