[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone

C14H16N2O4S — CID 125417159

IUPAC[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1
InChIInChI=1S/C14H16N2O4S/c17-14(9-5-6-9)16-7-10-12(8-16)20-11-3-1-2-4-13(11)21(18,19)15-10/h1-4,9-10,12,15H,5-8H2/t10-,12+/m1/s1
InChIKeyBXHDRVYQMSYPJF-PWSUYJOCSA-N
MW308.36 g/mol
LogP0.35
Rot. Bonds1

About [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone

[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone (PubChem CID 125417159) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone
PubChem CID125417159
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1
InChIInChI=1S/C14H16N2O4S/c17-14(9-5-6-9)16-7-10-12(8-16)20-11-3-1-2-4-13(11)21(18,19)15-10/h1-4,9-10,12,15H,5-8H2/t10-,12+/m1/s1
InChIKeyBXHDRVYQMSYPJF-PWSUYJOCSA-N
XLogP0.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone?
The IUPAC name of [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone (CID 125417159) is [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1.
What is the InChIKey of [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone?
The InChIKey is BXHDRVYQMSYPJF-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(9-5-6-9)16-7-10-12(8-16)20-11-3-1-2-4-13(11)21(18,19)15-10/h1-4,9-10,12,15H,5-8H2/t10-,12+/m1/s1.
What are the key properties of [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone?
[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone has a molecular weight of 308.36 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 125417159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).