tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate

C15H19F2NO3 — CID 118627152

IUPACtert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(OC2CC(F)(F)C2)ccn1
InChIInChI=1S/C15H19F2NO3/c1-14(2,3)21-13(19)7-10-6-11(4-5-18-10)20-12-8-15(16,17)9-12/h4-6,12H,7-9H2,1-3H3
InChIKeyZXZSWAZSQQQWRU-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate

tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate (PubChem CID 118627152) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate
PubChem CID118627152
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(OC2CC(F)(F)C2)ccn1
InChIInChI=1S/C15H19F2NO3/c1-14(2,3)21-13(19)7-10-6-11(4-5-18-10)20-12-8-15(16,17)9-12/h4-6,12H,7-9H2,1-3H3
InChIKeyZXZSWAZSQQQWRU-UHFFFAOYSA-N
XLogP3.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate (CID 118627152) is tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1cc(OC2CC(F)(F)C2)ccn1.
What is the InChIKey of tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate?
The InChIKey is ZXZSWAZSQQQWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-14(2,3)21-13(19)7-10-6-11(4-5-18-10)20-12-8-15(16,17)9-12/h4-6,12H,7-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate?
tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate has a molecular weight of 299.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate is sourced from PubChem (CID 118627152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).