1-(2-adamantyl)aziridine-2-carboxylic acid

C13H19NO2 — CID 23009537

IUPAC1-(2-adamantyl)aziridine-2-carboxylic acid
SMILESO=C(O)C1CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H19NO2/c15-13(16)11-6-14(11)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-12H,1-6H2,(H,15,16)
InChIKeyQXEIAZINJWZZAG-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.58
Rot. Bonds2

About 1-(2-adamantyl)aziridine-2-carboxylic acid

1-(2-adamantyl)aziridine-2-carboxylic acid (PubChem CID 23009537) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(2-adamantyl)aziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-adamantyl)aziridine-2-carboxylic acid
PubChem CID23009537
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(2-adamantyl)aziridine-2-carboxylic acid
SMILESO=C(O)C1CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H19NO2/c15-13(16)11-6-14(11)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-12H,1-6H2,(H,15,16)
InChIKeyQXEIAZINJWZZAG-UHFFFAOYSA-N
XLogP1.58
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)aziridine-2-carboxylic acid?
The IUPAC name of 1-(2-adamantyl)aziridine-2-carboxylic acid (CID 23009537) is 1-(2-adamantyl)aziridine-2-carboxylic acid.
What is the SMILES notation for 1-(2-adamantyl)aziridine-2-carboxylic acid?
The canonical SMILES for 1-(2-adamantyl)aziridine-2-carboxylic acid is O=C(O)C1CN1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)aziridine-2-carboxylic acid?
The InChIKey is QXEIAZINJWZZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c15-13(16)11-6-14(11)12-9-2-7-1-8(4-9)5-10(12)3-7/h7-12H,1-6H2,(H,15,16).
What are the key properties of 1-(2-adamantyl)aziridine-2-carboxylic acid?
1-(2-adamantyl)aziridine-2-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)aziridine-2-carboxylic acid is sourced from PubChem (CID 23009537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).