tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate

C15H21NO3 — CID 11821454

IUPACtert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16?/m1/s1
InChIKeyPUTHYFMLRUUSCN-JBZHPUCOSA-N
MW263.34 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate

tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate (PubChem CID 11821454) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate
PubChem CID11821454
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]1COCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16?/m1/s1
InChIKeyPUTHYFMLRUUSCN-JBZHPUCOSA-N
XLogP2.82
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.82
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)-2-(phenylmethoxymethyl)aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate (CID 11821454) is tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate?
The InChIKey is PUTHYFMLRUUSCN-JBZHPUCOSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16?/m1/s1.
What are the key properties of tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate?
tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate is sourced from PubChem (CID 11821454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).