(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate

C12H20N2O5S — CID 141009125

IUPAC(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate
SMILESCC(=O)OC1(C(C)C)C(=O)N(S(C)(=O)=O)C2CCNC21
InChIInChI=1S/C12H20N2O5S/c1-7(2)12(19-8(3)15)10-9(5-6-13-10)14(11(12)16)20(4,17)18/h7,9-10,13H,5-6H2,1-4H3
InChIKeyCJFCQSCXSNSESU-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.52
Rot. Bonds3

About (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate

(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate (PubChem CID 141009125) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate.

Molecular Properties

Compound Name(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate
PubChem CID141009125
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate
SMILESCC(=O)OC1(C(C)C)C(=O)N(S(C)(=O)=O)C2CCNC21
InChIInChI=1S/C12H20N2O5S/c1-7(2)12(19-8(3)15)10-9(5-6-13-10)14(11(12)16)20(4,17)18/h7,9-10,13H,5-6H2,1-4H3
InChIKeyCJFCQSCXSNSESU-UHFFFAOYSA-N
XLogP-0.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate?
The IUPAC name of (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate (CID 141009125) is (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate.
What is the SMILES notation for (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate?
The canonical SMILES for (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate is CC(=O)OC1(C(C)C)C(=O)N(S(C)(=O)=O)C2CCNC21.
What is the InChIKey of (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate?
The InChIKey is CJFCQSCXSNSESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-7(2)12(19-8(3)15)10-9(5-6-13-10)14(11(12)16)20(4,17)18/h7,9-10,13H,5-6H2,1-4H3.
What are the key properties of (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate?
(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate has a molecular weight of 304.37 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate is sourced from PubChem (CID 141009125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).