(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one

C17H16N4O — CID 46879208

IUPAC(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one
SMILES[N-]=[N+]=NCC[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H16N4O/c18-20-19-12-11-15-16(13-7-3-1-4-8-13)21(17(15)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+/m0/s1
InChIKeyROLDUUISKUSYLV-JKSUJKDBSA-N
MW292.34 g/mol
LogP4.09
Rot. Bonds5

About (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one

(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one (PubChem CID 46879208) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one
PubChem CID46879208
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one
SMILES[N-]=[N+]=NCC[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H16N4O/c18-20-19-12-11-15-16(13-7-3-1-4-8-13)21(17(15)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+/m0/s1
InChIKeyROLDUUISKUSYLV-JKSUJKDBSA-N
XLogP4.09
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one?
The IUPAC name of (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one (CID 46879208) is (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one.
What is the SMILES notation for (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one?
The canonical SMILES for (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one is [N-]=[N+]=NCC[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one?
The InChIKey is ROLDUUISKUSYLV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16N4O/c18-20-19-12-11-15-16(13-7-3-1-4-8-13)21(17(15)22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+/m0/s1.
What are the key properties of (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one?
(3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one has a molecular weight of 292.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-azidoethyl)-1,4-diphenylazetidin-2-one is sourced from PubChem (CID 46879208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).