tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate

C13H16ClNO2 — CID 11149464

IUPACtert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN1c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)11-8-15(11)10-6-4-9(14)5-7-10/h4-7,11H,8H2,1-3H3/t11-,15?/m1/s1
InChIKeyPJPDQOKPAMFICF-ZRKZCGFPSA-N
MW253.73 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate

tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate (PubChem CID 11149464) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate
PubChem CID11149464
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nametert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN1c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)11-8-15(11)10-6-4-9(14)5-7-10/h4-7,11H,8H2,1-3H3/t11-,15?/m1/s1
InChIKeyPJPDQOKPAMFICF-ZRKZCGFPSA-N
XLogP2.87
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.87
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 tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate (CID 11149464) is tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CN1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate?
The InChIKey is PJPDQOKPAMFICF-ZRKZCGFPSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2,3)17-12(16)11-8-15(11)10-6-4-9(14)5-7-10/h4-7,11H,8H2,1-3H3/t11-,15?/m1/s1.
What are the key properties of tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate?
tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(4-chlorophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 11149464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).