(3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one

C21H18N4O2 — CID 101339213

IUPAC(3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H](C#Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C21H18N4O2/c1-2-15-25-19(20(21(25)26)27-17-11-7-4-8-12-17)18(23-24-22)14-13-16-9-5-3-6-10-16/h2-12,18-20H,1,15H2/t18-,19-,20+/m0/s1
InChIKeyPXIJGVXZLAVICU-SLFFLAALSA-N
MW358.40 g/mol
LogP3.56
Rot. Bonds6

About (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one

(3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one (PubChem CID 101339213) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one
PubChem CID101339213
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H](C#Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C21H18N4O2/c1-2-15-25-19(20(21(25)26)27-17-11-7-4-8-12-17)18(23-24-22)14-13-16-9-5-3-6-10-16/h2-12,18-20H,1,15H2/t18-,19-,20+/m0/s1
InChIKeyPXIJGVXZLAVICU-SLFFLAALSA-N
XLogP3.56
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one (CID 101339213) is (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@H](Oc2ccccc2)[C@@H]1[C@H](C#Cc1ccccc1)N=[N+]=[N-].
What is the InChIKey of (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is PXIJGVXZLAVICU-SLFFLAALSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-2-15-25-19(20(21(25)26)27-17-11-7-4-8-12-17)18(23-24-22)14-13-16-9-5-3-6-10-16/h2-12,18-20H,1,15H2/t18-,19-,20+/m0/s1.
What are the key properties of (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one?
(3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 358.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1S)-1-azido-3-phenylprop-2-ynyl]-3-phenoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 101339213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).