tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate

C12H17FN2O2 — CID 68776508

IUPACtert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(/C=C/C#N)C1
InChIInChI=1S/C12H17FN2O2/c1-11(2,3)17-10(16)15-8-6-12(13,9-15)5-4-7-14/h4-5H,6,8-9H2,1-3H3/b5-4+
InChIKeyRXHCDKMTOQEIJG-SNAWJCMRSA-N
MW240.28 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 68776508) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID68776508
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Nametert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(/C=C/C#N)C1
InChIInChI=1S/C12H17FN2O2/c1-11(2,3)17-10(16)15-8-6-12(13,9-15)5-4-7-14/h4-5H,6,8-9H2,1-3H3/b5-4+
InChIKeyRXHCDKMTOQEIJG-SNAWJCMRSA-N
XLogP2.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate (CID 68776508) is tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(/C=C/C#N)C1.
What is the InChIKey of tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is RXHCDKMTOQEIJG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-11(2,3)17-10(16)15-8-6-12(13,9-15)5-4-7-14/h4-5H,6,8-9H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-cyanoethenyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 68776508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).