tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate

C17H18N4O3 — CID 69240705

IUPACtert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1cc(-c2cccnc2C#N)no1
InChIInChI=1S/C17H18N4O3/c1-17(2,3)23-16(22)21-8-6-14(21)15-9-12(20-24-15)11-5-4-7-19-13(11)10-18/h4-5,7,9,14H,6,8H2,1-3H3/t14-/m0/s1
InChIKeyMTQSUKJHVSPLJB-AWEZNQCLSA-N
MW326.36 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate

tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate (PubChem CID 69240705) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
PubChem CID69240705
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1cc(-c2cccnc2C#N)no1
InChIInChI=1S/C17H18N4O3/c1-17(2,3)23-16(22)21-8-6-14(21)15-9-12(20-24-15)11-5-4-7-19-13(11)10-18/h4-5,7,9,14H,6,8H2,1-3H3/t14-/m0/s1
InChIKeyMTQSUKJHVSPLJB-AWEZNQCLSA-N
XLogP3.29
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
CID 69237787
tert-butyl 2-[3-(3-methoxypyrazin-2-yl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
CID 69237791
tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691241
tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235
tert-butyl (2R)-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 154457614
tert-butyl 2-[3-(1,3-thiazol-4-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 68813555
3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile
CID 69241337
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 69318335
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167453
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630577

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate (CID 69240705) is tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1c1cc(-c2cccnc2C#N)no1.
What is the InChIKey of tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
The InChIKey is MTQSUKJHVSPLJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2,3)23-16(22)21-8-6-14(21)15-9-12(20-24-15)11-5-4-7-19-13(11)10-18/h4-5,7,9,14H,6,8H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 69240705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).