[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C15H17NO5 — CID 171355634

IUPAC[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2NC(=O)C2C(C)O)cc1
InChIInChI=1S/C15H17NO5/c1-9(17)13-14(19)16-15(13)21-12(18)8-5-10-3-6-11(20-2)7-4-10/h3-9,13,15,17H,1-2H3,(H,16,19)/b8-5+
InChIKeyCCIRSQPFZVZGDB-VMPITWQZSA-N
MW291.30 g/mol
LogP0.70
Rot. Bonds5

About [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 171355634) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID171355634
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2NC(=O)C2C(C)O)cc1
InChIInChI=1S/C15H17NO5/c1-9(17)13-14(19)16-15(13)21-12(18)8-5-10-3-6-11(20-2)7-4-10/h3-9,13,15,17H,1-2H3,(H,16,19)/b8-5+
InChIKeyCCIRSQPFZVZGDB-VMPITWQZSA-N
XLogP0.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 171355634) is [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC2NC(=O)C2C(C)O)cc1.
What is the InChIKey of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is CCIRSQPFZVZGDB-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(17)13-14(19)16-15(13)21-12(18)8-5-10-3-6-11(20-2)7-4-10/h3-9,13,15,17H,1-2H3,(H,16,19)/b8-5+.
What are the key properties of [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 291.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 171355634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).