propan-2-yl 1-acetylaziridine-2-carboxylate

C8H13NO3 — CID 45085775

IUPACpropan-2-yl 1-acetylaziridine-2-carboxylate
SMILESCC(=O)N1CC1C(=O)OC(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)12-8(11)7-4-9(7)6(3)10/h5,7H,4H2,1-3H3
InChIKeyCHVAJNBISNBYPM-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.17
Rot. Bonds2

About propan-2-yl 1-acetylaziridine-2-carboxylate

propan-2-yl 1-acetylaziridine-2-carboxylate (PubChem CID 45085775) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is propan-2-yl 1-acetylaziridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-acetylaziridine-2-carboxylate
PubChem CID45085775
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namepropan-2-yl 1-acetylaziridine-2-carboxylate
SMILESCC(=O)N1CC1C(=O)OC(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)12-8(11)7-4-9(7)6(3)10/h5,7H,4H2,1-3H3
InChIKeyCHVAJNBISNBYPM-UHFFFAOYSA-N
XLogP0.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 1-acetylaziridine-2-carboxylate?
The IUPAC name of propan-2-yl 1-acetylaziridine-2-carboxylate (CID 45085775) is propan-2-yl 1-acetylaziridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-acetylaziridine-2-carboxylate?
The canonical SMILES for propan-2-yl 1-acetylaziridine-2-carboxylate is CC(=O)N1CC1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 1-acetylaziridine-2-carboxylate?
The InChIKey is CHVAJNBISNBYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)12-8(11)7-4-9(7)6(3)10/h5,7H,4H2,1-3H3.
What are the key properties of propan-2-yl 1-acetylaziridine-2-carboxylate?
propan-2-yl 1-acetylaziridine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-acetylaziridine-2-carboxylate is sourced from PubChem (CID 45085775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).