3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid

C12H20N2O4 — CID 18462903

IUPAC3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(N)CC1=CCN(C(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-10(15)9(13)6-8-4-5-14(7-8)11(16)17/h4,9H,5-7,13H2,1-3H3,(H,16,17)
InChIKeyHRXREYNOYFKUSC-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.97
Rot. Bonds3

About 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid

3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 18462903) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID18462903
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(N)CC1=CCN(C(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-12(2,3)18-10(15)9(13)6-8-4-5-14(7-8)11(16)17/h4,9H,5-7,13H2,1-3H3,(H,16,17)
InChIKeyHRXREYNOYFKUSC-UHFFFAOYSA-N
XLogP0.97
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid (CID 18462903) is 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)OC(=O)C(N)CC1=CCN(C(=O)O)C1.
What is the InChIKey of 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is HRXREYNOYFKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(2,3)18-10(15)9(13)6-8-4-5-14(7-8)11(16)17/h4,9H,5-7,13H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid?
3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 18462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).