2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid

C13H17NO4 — CID 15814436

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc2c(c1)CC(C(=O)O)C2
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyDOHVKLVBXFLLGR-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.07
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 15814436) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID15814436
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc2c(c1)CC(C(=O)O)C2
InChIInChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyDOHVKLVBXFLLGR-UHFFFAOYSA-N
XLogP2.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 15814436) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid is CC(C)(C)OC(=O)n1cc2c(c1)CC(C(=O)O)C2.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is DOHVKLVBXFLLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydro-4H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 15814436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).