butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate

C18H25NO4 — CID 102475587

IUPACbutyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate
SMILESCCCCOC(=O)C1C(C(C)O)C(=O)N1C(C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-4-5-11-23-18(22)16-15(13(3)20)17(21)19(16)12(2)14-9-7-6-8-10-14/h6-10,12-13,15-16,20H,4-5,11H2,1-3H3
InChIKeyIJGCZQXGGNVICH-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.30
Rot. Bonds7

About butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate

butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate (PubChem CID 102475587) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate
PubChem CID102475587
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebutyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate
SMILESCCCCOC(=O)C1C(C(C)O)C(=O)N1C(C)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-4-5-11-23-18(22)16-15(13(3)20)17(21)19(16)12(2)14-9-7-6-8-10-14/h6-10,12-13,15-16,20H,4-5,11H2,1-3H3
InChIKeyIJGCZQXGGNVICH-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 1-benzyl-4,5-dioxopyrrolidine-2,3-dicarboxylate
CID 244318
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732
(2S,3R)-1-benzyl-3-[(1R)-1-fluoroethyl]-4-oxoazetidine-2-carboxylic acid
CID 57041385
Ethyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 10879033
Diethyl 1-benzyl-4-oxoazetidine-2,2-dicarboxylate
CID 13505935
methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 69172643
ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
CID 11546241
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbaldehyde
CID 16082489
[(2R,3R)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl] acetate
CID 53391770
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
CID 134835197
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 134943582

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate?
The IUPAC name of butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate (CID 102475587) is butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate.
What is the SMILES notation for butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate?
The canonical SMILES for butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate is CCCCOC(=O)C1C(C(C)O)C(=O)N1C(C)c1ccccc1.
What is the InChIKey of butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate?
The InChIKey is IJGCZQXGGNVICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-5-11-23-18(22)16-15(13(3)20)17(21)19(16)12(2)14-9-7-6-8-10-14/h6-10,12-13,15-16,20H,4-5,11H2,1-3H3.
What are the key properties of butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate?
butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1-hydroxyethyl)-4-oxo-1-(1-phenylethyl)azetidine-2-carboxylate is sourced from PubChem (CID 102475587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).