tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate

C16H20N2O3 — CID 90352807

IUPACtert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
SMILESCc1cccnc1C#CC1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20N2O3/c1-12-6-5-9-17-13(12)7-8-16(20)10-18(11-16)14(19)21-15(2,3)4/h5-6,9,20H,10-11H2,1-4H3
InChIKeyXXZHZLKBVRWSHD-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.72
Rot. Bonds

About tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate (PubChem CID 90352807) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
PubChem CID90352807
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
SMILESCc1cccnc1C#CC1(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20N2O3/c1-12-6-5-9-17-13(12)7-8-16(20)10-18(11-16)14(19)21-15(2,3)4/h5-6,9,20H,10-11H2,1-4H3
InChIKeyXXZHZLKBVRWSHD-UHFFFAOYSA-N
XLogP1.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]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 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352803
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
CID 90344395
tert-butyl spiro[1,2-dihydropyrido[2,3-b][1,4]oxazine-3,3'-azetidine]-1'-carboxylate
CID 162341910
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 87898685
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
CID 146399881
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate (CID 90352807) is tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate is Cc1cccnc1C#CC1(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
The InChIKey is XXZHZLKBVRWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-6-5-9-17-13(12)7-8-16(20)10-18(11-16)14(19)21-15(2,3)4/h5-6,9,20H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate is sourced from PubChem (CID 90352807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).