(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid

C15H17NO5 — CID 67905250

IUPAC(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid
SMILESCC(c1ccccc1)N1CC(O)C1/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C15H17NO5/c1-9(10-5-3-2-4-6-10)16-8-12(17)14(16)11(15(20)21)7-13(18)19/h2-7,9,12,14,17H,8H2,1H3,(H,18,19)(H,20,21)/b11-7+
InChIKeyUNFFZNUIUAOXBO-YRNVUSSQSA-N
MW291.30 g/mol
LogP0.89
Rot. Bonds5

About (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid

(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid (PubChem CID 67905250) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid
PubChem CID67905250
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid
SMILESCC(c1ccccc1)N1CC(O)C1/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C15H17NO5/c1-9(10-5-3-2-4-6-10)16-8-12(17)14(16)11(15(20)21)7-13(18)19/h2-7,9,12,14,17H,8H2,1H3,(H,18,19)(H,20,21)/b11-7+
InChIKeyUNFFZNUIUAOXBO-YRNVUSSQSA-N
XLogP0.89
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid (CID 67905250) is (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid is CC(c1ccccc1)N1CC(O)C1/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid?
The InChIKey is UNFFZNUIUAOXBO-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(10-5-3-2-4-6-10)16-8-12(17)14(16)11(15(20)21)7-13(18)19/h2-7,9,12,14,17H,8H2,1H3,(H,18,19)(H,20,21)/b11-7+.
What are the key properties of (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid?
(E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid has a molecular weight of 291.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-hydroxy-1-(1-phenylethyl)azetidin-2-yl]but-2-enedioic acid is sourced from PubChem (CID 67905250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).