tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C18H26N2O4 — CID 91078811

IUPACtert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=CCO)c1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-8-7-15(20)13-23-16-10-14(11-19-12-16)6-4-5-9-21/h4-5,10-12,15,21H,6-9,13H2,1-3H3/t15-/m0/s1
InChIKeyJDNKJRNVKGICOV-HNNXBMFYSA-N
MW334.42 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 91078811) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID91078811
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=CCO)c1
InChIInChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-8-7-15(20)13-23-16-10-14(11-19-12-16)6-4-5-9-21/h4-5,10-12,15,21H,6-9,13H2,1-3H3/t15-/m0/s1
InChIKeyJDNKJRNVKGICOV-HNNXBMFYSA-N
XLogP2.56
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl (2S)-2-[[5-(3-fluoropropyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 68826364
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
tert-butyl (2S)-2-[[5-[(2S)-2-(2-hydroxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70879417
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[[5-[(E)-4-methoxy-4-oxobut-2-enyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;bis(tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate);tert-butyl (2S)-2-[(5-prop-2-enyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;methane;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 158659437
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 22872652

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 91078811) is tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(CC=CCO)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is JDNKJRNVKGICOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-8-7-15(20)13-23-16-10-14(11-19-12-16)6-4-5-9-21/h4-5,10-12,15,21H,6-9,13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(4-hydroxybut-2-enyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 91078811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).