methyl 1-benzyl-3-phenylaziridine-2-carboxylate

C17H17NO2 — CID 15749601

IUPACmethyl 1-benzyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-15(14-10-6-3-7-11-14)18(16)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3
InChIKeyCWIVVRPOHJFJTG-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds4

About methyl 1-benzyl-3-phenylaziridine-2-carboxylate

methyl 1-benzyl-3-phenylaziridine-2-carboxylate (PubChem CID 15749601) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 1-benzyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-phenylaziridine-2-carboxylate
PubChem CID15749601
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl 1-benzyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-15(14-10-6-3-7-11-14)18(16)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3
InChIKeyCWIVVRPOHJFJTG-UHFFFAOYSA-N
XLogP2.79
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
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 methyl 1-benzyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3-phenylaziridine-2-carboxylate (CID 15749601) is methyl 1-benzyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-phenylaziridine-2-carboxylate is COC(=O)C1C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-phenylaziridine-2-carboxylate?
The InChIKey is CWIVVRPOHJFJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)16-15(14-10-6-3-7-11-14)18(16)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3.
What are the key properties of methyl 1-benzyl-3-phenylaziridine-2-carboxylate?
methyl 1-benzyl-3-phenylaziridine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 15749601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).