1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid

C10H15NO4 — CID 3504483

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CC1C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKeyBMIGSRMSSCUMAZ-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.25
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 3504483) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID3504483
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=CC1C(=O)O
InChIInChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)
InChIKeyBMIGSRMSSCUMAZ-UHFFFAOYSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid (CID 3504483) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid is CC(C)(C)OC(=O)N1CC=CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is BMIGSRMSSCUMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 3504483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).