1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid

C14H21NO4 — CID 139491491

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESC=C(C)CC1=CCN(C(=O)OC(C)(C)C)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9(2)8-10-6-7-15(11(10)12(16)17)13(18)19-14(3,4)5/h6,11H,1,7-8H2,2-5H3,(H,16,17)
InChIKeyGDYUJKPFFAHFEO-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.58
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 139491491) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID139491491
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESC=C(C)CC1=CCN(C(=O)OC(C)(C)C)C1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9(2)8-10-6-7-15(11(10)12(16)17)13(18)19-14(3,4)5/h6,11H,1,7-8H2,2-5H3,(H,16,17)
InChIKeyGDYUJKPFFAHFEO-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.58
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]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid (CID 139491491) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid is C=C(C)CC1=CCN(C(=O)OC(C)(C)C)C1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is GDYUJKPFFAHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)8-10-6-7-15(11(10)12(16)17)13(18)19-14(3,4)5/h6,11H,1,7-8H2,2-5H3,(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 2.58, 3 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]-3-(2-methylprop-2-enyl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 139491491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).