1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid

C15H23NO2 — CID 23009536

IUPAC1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid
SMILESCC(N1CC1C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO2/c1-9(16-8-13(16)14(17)18)15-5-10-2-11(6-15)4-12(3-10)7-15/h9-13H,2-8H2,1H3,(H,17,18)
InChIKeyNIPKFZBKYJWCPN-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.36
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid

1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid (PubChem CID 23009536) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid
PubChem CID23009536
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid
SMILESCC(N1CC1C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO2/c1-9(16-8-13(16)14(17)18)15-5-10-2-11(6-15)4-12(3-10)7-15/h9-13H,2-8H2,1H3,(H,17,18)
InChIKeyNIPKFZBKYJWCPN-UHFFFAOYSA-N
XLogP2.36
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(1-adamantyl)ethyl]aziridine-2-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 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid (CID 23009536) is 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid is CC(N1CC1C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid?
The InChIKey is NIPKFZBKYJWCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-9(16-8-13(16)14(17)18)15-5-10-2-11(6-15)4-12(3-10)7-15/h9-13H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid?
1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid has a molecular weight of 249.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]aziridine-2-carboxylic acid is sourced from PubChem (CID 23009536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).