tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate

C19H26F2N2O2 — CID 177101453

IUPACtert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1ccc(C2CC3(CCN2C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/C19H26F2N2O2/c1-13-5-6-14(10-22-13)15-9-18(11-19(20,21)12-18)7-8-23(15)16(24)25-17(2,3)4/h5-6,10,15H,7-9,11-12H2,1-4H3
InChIKeyOMYRMXBAXZYUSH-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.88
Rot. Bonds1

About tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 177101453) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID177101453
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1ccc(C2CC3(CCN2C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/C19H26F2N2O2/c1-13-5-6-14(10-22-13)15-9-18(11-19(20,21)12-18)7-8-23(15)16(24)25-17(2,3)4/h5-6,10,15H,7-9,11-12H2,1-4H3
InChIKeyOMYRMXBAXZYUSH-UHFFFAOYSA-N
XLogP4.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 177101453) is tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate is Cc1ccc(C2CC3(CCN2C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.
What is the InChIKey of tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is OMYRMXBAXZYUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-13-5-6-14(10-22-13)15-9-18(11-19(20,21)12-18)7-8-23(15)16(24)25-17(2,3)4/h5-6,10,15H,7-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 177101453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).