propan-2-yl aziridine-2-carboxylate

C6H11NO2 — CID 11344033

IUPACpropan-2-yl aziridine-2-carboxylate
SMILESCC(C)OC(=O)C1CN1
InChIInChI=1S/C6H11NO2/c1-4(2)9-6(8)5-3-7-5/h4-5,7H,3H2,1-2H3
InChIKeyMQHYSRLAEFWPQR-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.09
Rot. Bonds2

About propan-2-yl aziridine-2-carboxylate

propan-2-yl aziridine-2-carboxylate (PubChem CID 11344033) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is propan-2-yl aziridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl aziridine-2-carboxylate
PubChem CID11344033
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namepropan-2-yl aziridine-2-carboxylate
SMILESCC(C)OC(=O)C1CN1
InChIInChI=1S/C6H11NO2/c1-4(2)9-6(8)5-3-7-5/h4-5,7H,3H2,1-2H3
InChIKeyMQHYSRLAEFWPQR-UHFFFAOYSA-N
XLogP-0.09
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
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 aziridine-2-carboxylate?
The IUPAC name of propan-2-yl aziridine-2-carboxylate (CID 11344033) is propan-2-yl aziridine-2-carboxylate.
What is the SMILES notation for propan-2-yl aziridine-2-carboxylate?
The canonical SMILES for propan-2-yl aziridine-2-carboxylate is CC(C)OC(=O)C1CN1.
What is the InChIKey of propan-2-yl aziridine-2-carboxylate?
The InChIKey is MQHYSRLAEFWPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-4(2)9-6(8)5-3-7-5/h4-5,7H,3H2,1-2H3.
What are the key properties of propan-2-yl aziridine-2-carboxylate?
propan-2-yl aziridine-2-carboxylate has a molecular weight of 129.16 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl aziridine-2-carboxylate is sourced from PubChem (CID 11344033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).