4-(aziridin-1-yl)-2-methylidenepentanoic acid

C8H13NO2 — CID 21411309

IUPAC4-(aziridin-1-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(C)N1CC1)C(=O)O
InChIInChI=1S/C8H13NO2/c1-6(8(10)11)5-7(2)9-3-4-9/h7H,1,3-5H2,2H3,(H,10,11)
InChIKeyNYKWSJKGHQOEFB-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.72
Rot. Bonds4

About 4-(aziridin-1-yl)-2-methylidenepentanoic acid

4-(aziridin-1-yl)-2-methylidenepentanoic acid (PubChem CID 21411309) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name4-(aziridin-1-yl)-2-methylidenepentanoic acid
PubChem CID21411309
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name4-(aziridin-1-yl)-2-methylidenepentanoic acid
SMILESC=C(CC(C)N1CC1)C(=O)O
InChIInChI=1S/C8H13NO2/c1-6(8(10)11)5-7(2)9-3-4-9/h7H,1,3-5H2,2H3,(H,10,11)
InChIKeyNYKWSJKGHQOEFB-UHFFFAOYSA-N
XLogP0.72
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(aziridin-1-yl)-2-methylidenepentanoic 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 4-(aziridin-1-yl)-2-methylidenepentanoic acid?
The IUPAC name of 4-(aziridin-1-yl)-2-methylidenepentanoic acid (CID 21411309) is 4-(aziridin-1-yl)-2-methylidenepentanoic acid.
What is the SMILES notation for 4-(aziridin-1-yl)-2-methylidenepentanoic acid?
The canonical SMILES for 4-(aziridin-1-yl)-2-methylidenepentanoic acid is C=C(CC(C)N1CC1)C(=O)O.
What is the InChIKey of 4-(aziridin-1-yl)-2-methylidenepentanoic acid?
The InChIKey is NYKWSJKGHQOEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(8(10)11)5-7(2)9-3-4-9/h7H,1,3-5H2,2H3,(H,10,11).
What are the key properties of 4-(aziridin-1-yl)-2-methylidenepentanoic acid?
4-(aziridin-1-yl)-2-methylidenepentanoic acid has a molecular weight of 155.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-2-methylidenepentanoic acid is sourced from PubChem (CID 21411309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).