tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate

C15H20F2N2O2 — CID 162385881

IUPACtert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
SMILESCc1cc(C(F)(F)C2CN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C15H20F2N2O2/c1-10-7-11(5-6-18-10)15(16,17)12-8-19(9-12)13(20)21-14(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyWALWMAJSJCPJFJ-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate (PubChem CID 162385881) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
PubChem CID162385881
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Nametert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
SMILESCc1cc(C(F)(F)C2CN(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C15H20F2N2O2/c1-10-7-11(5-6-18-10)15(16,17)12-8-19(9-12)13(20)21-14(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyWALWMAJSJCPJFJ-UHFFFAOYSA-N
XLogP3.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 156738688
tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166105257
tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate
CID 105495801
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
N-(azetidin-3-yl)-4-methylpyridin-2-amine;tert-butyl 3-[(4-methyl-2-pyridinyl)amino]azetidine-1-carboxylate
CID 157219072
tert-butyl (2S,5R)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 163906007

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate (CID 162385881) is tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate is Cc1cc(C(F)(F)C2CN(C(=O)OC(C)(C)C)C2)ccn1.
What is the InChIKey of tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate?
The InChIKey is WALWMAJSJCPJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-10-7-11(5-6-18-10)15(16,17)12-8-19(9-12)13(20)21-14(2,3)4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate has a molecular weight of 298.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 162385881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).