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

C15H18ClNO2 — CID 11150179

IUPAC(3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1C(C)(C)Cl
InChIInChI=1S/C15H18ClNO2/c1-4-10-17-13(15(2,3)16)12(14(17)18)19-11-8-6-5-7-9-11/h4-9,12-13H,1,10H2,2-3H3/t12-,13-/m0/s1
InChIKeyJEAZDRRQQSADBK-STQMWFEESA-N
MW279.77 g/mol
LogP2.85
Rot. Bonds5

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

(3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one (PubChem CID 11150179) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
PubChem CID11150179
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1C(C)(C)Cl
InChIInChI=1S/C15H18ClNO2/c1-4-10-17-13(15(2,3)16)12(14(17)18)19-11-8-6-5-7-9-11/h4-9,12-13H,1,10H2,2-3H3/t12-,13-/m0/s1
InChIKeyJEAZDRRQQSADBK-STQMWFEESA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one (CID 11150179) is (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](Oc2ccccc2)[C@H]1C(C)(C)Cl.
What is the InChIKey of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is JEAZDRRQQSADBK-STQMWFEESA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-4-10-17-13(15(2,3)16)12(14(17)18)19-11-8-6-5-7-9-11/h4-9,12-13H,1,10H2,2-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one?
(3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 279.77 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-chloropropan-2-yl)-3-phenoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11150179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).