tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate

C12H13FN2O2 — CID 70925529

IUPACtert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ncccc1F
InChIInChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)8(7-14)10-9(13)5-4-6-15-10/h4-6,8H,1-3H3
InChIKeyDESHHRDAPUMIEI-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate

tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate (PubChem CID 70925529) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate
PubChem CID70925529
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ncccc1F
InChIInChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)8(7-14)10-9(13)5-4-6-15-10/h4-6,8H,1-3H3
InChIKeyDESHHRDAPUMIEI-UHFFFAOYSA-N
XLogP2.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate (CID 70925529) is tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate is CC(C)(C)OC(=O)C(C#N)c1ncccc1F.
What is the InChIKey of tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate?
The InChIKey is DESHHRDAPUMIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)8(7-14)10-9(13)5-4-6-15-10/h4-6,8H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate?
tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate has a molecular weight of 236.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(3-fluoro-2-pyridinyl)acetate is sourced from PubChem (CID 70925529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).