ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate

C17H17NO2 — CID 15557219

IUPACethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C17H17NO2/c1-2-20-17(19)16-15(13-9-5-3-6-10-13)18(16)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3/t15-,16-,18?/m0/s1
InChIKeyJRGYCLZVFSOCSO-MZQXSQAVSA-N
MW267.33 g/mol
LogP3.18
Rot. Bonds4

About ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate

ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate (PubChem CID 15557219) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate
PubChem CID15557219
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Nameethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C17H17NO2/c1-2-20-17(19)16-15(13-9-5-3-6-10-13)18(16)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3/t15-,16-,18?/m0/s1
InChIKeyJRGYCLZVFSOCSO-MZQXSQAVSA-N
XLogP3.18
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 ≤ 53.18
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 ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate (CID 15557219) is ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate?
The InChIKey is JRGYCLZVFSOCSO-MZQXSQAVSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-20-17(19)16-15(13-9-5-3-6-10-13)18(16)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3/t15-,16-,18?/m0/s1.
What are the key properties of ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate?
ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1,3-diphenylaziridine-2-carboxylate is sourced from PubChem (CID 15557219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).