4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid

C12H18N2O5 — CID 141084491

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)CC2C1CCN2C(=O)O
InChIInChI=1S/C12H18N2O5/c1-12(2,3)19-11(18)14-7-4-5-13(10(16)17)8(7)6-9(14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyPJWZNHSDRQIWJQ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.27
Rot. Bonds

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid (PubChem CID 141084491) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
PubChem CID141084491
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)CC2C1CCN2C(=O)O
InChIInChI=1S/C12H18N2O5/c1-12(2,3)19-11(18)14-7-4-5-13(10(16)17)8(7)6-9(14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyPJWZNHSDRQIWJQ-UHFFFAOYSA-N
XLogP1.27
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid (CID 141084491) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)CC2C1CCN2C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
The InChIKey is PJWZNHSDRQIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-12(2,3)19-11(18)14-7-4-5-13(10(16)17)8(7)6-9(14)15/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 141084491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).