(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'}

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

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Related Compounds

2-[1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenoxy]methyl]azetidin-2-yl]but-2-enedioic acid
CID 54110681
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol;oxalic acid
CID 67885458
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
(2R,3R,4S,5R)-2-(difluoromethyl)-1-[(1R)-1-phenylethyl]piperidine-3,4,5-triol
CID 10016901
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
(2S)-2-ethenyl-1-[(1R)-1-phenylethyl]aziridine
CID 101221832

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).