(3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one

C16H17N3O2 — CID 122208454

IUPAC(3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1nccn1C
InChIInChI=1S/C16H17N3O2/c1-3-10-19-13(15-17-9-11-18(15)2)14(16(19)20)21-12-7-5-4-6-8-12/h3-9,11,13-14H,1,10H2,2H3/t13-,14-/m0/s1
InChIKeyNROXCUKMKSNWIM-KBPBESRZSA-N
MW283.33 g/mol
LogP1.94
Rot. Bonds5

About (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one

(3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one (PubChem CID 122208454) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
PubChem CID122208454
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1nccn1C
InChIInChI=1S/C16H17N3O2/c1-3-10-19-13(15-17-9-11-18(15)2)14(16(19)20)21-12-7-5-4-6-8-12/h3-9,11,13-14H,1,10H2,2H3/t13-,14-/m0/s1
InChIKeyNROXCUKMKSNWIM-KBPBESRZSA-N
XLogP1.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one (CID 122208454) is (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1nccn1C.
What is the InChIKey of (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is NROXCUKMKSNWIM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-10-19-13(15-17-9-11-18(15)2)14(16(19)20)21-12-7-5-4-6-8-12/h3-9,11,13-14H,1,10H2,2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
(3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 283.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylimidazol-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 122208454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).