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

C16H19FN2O2 — CID 90352803

IUPACtert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
SMILESCc1cccnc1C#CC1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H19FN2O2/c1-12-6-5-9-18-13(12)7-8-16(17)10-19(11-16)14(20)21-15(2,3)4/h5-6,9H,10-11H2,1-4H3
InChIKeyQIOKKMHIBBYUAK-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.70
Rot. Bonds

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

tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate (PubChem CID 90352803) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
PubChem CID90352803
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
SMILESCc1cccnc1C#CC1(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H19FN2O2/c1-12-6-5-9-18-13(12)7-8-16(17)10-19(11-16)14(20)21-15(2,3)4/h5-6,9H,10-11H2,1-4H3
InChIKeyQIOKKMHIBBYUAK-UHFFFAOYSA-N
XLogP2.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352807
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
CID 90344395
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl spiro[1,2-dihydropyrido[2,3-b][1,4]oxazine-3,3'-azetidine]-1'-carboxylate
CID 162341910
lithium;butane;tert-butyl 4-hydroxy-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 87898685
tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
CID 146399881
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate (CID 90352803) is tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate is Cc1cccnc1C#CC1(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
The InChIKey is QIOKKMHIBBYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-12-6-5-9-18-13(12)7-8-16(17)10-19(11-16)14(20)21-15(2,3)4/h5-6,9H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate?
tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate is sourced from PubChem (CID 90352803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).