tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate

C10H11FN2O2 — CID 141051482

IUPACtert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(F)cc1C#N
InChIInChI=1S/C10H11FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h4,6H,1-3H3
InChIKeyGJEFKMLCAOLGOU-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate

tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate (PubChem CID 141051482) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
PubChem CID141051482
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Nametert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(F)cc1C#N
InChIInChI=1S/C10H11FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h4,6H,1-3H3
InChIKeyGJEFKMLCAOLGOU-UHFFFAOYSA-N
XLogP2.28
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrole-2-carboxylic acid
CID 172556704
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
CID 156632011
tert-butyl 4-[(2-cyano-5-fluorophenyl)methyl]pyrazole-1-carboxylate
CID 166100331
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate (CID 141051482) is tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(F)cc1C#N.
What is the InChIKey of tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate?
The InChIKey is GJEFKMLCAOLGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h4,6H,1-3H3.
What are the key properties of tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate?
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate has a molecular weight of 210.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate is sourced from PubChem (CID 141051482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).