1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile

C22H32FN3O — CID 91079685

IUPAC1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(C)C(CN2CCCC2)CCC12C=C2CCC(=O)N1CC(F)CC1C#N
InChIInChI=1S/C22H32FN3O/c1-21(2)17(14-25-9-3-4-10-25)7-8-22(21)12-16(22)5-6-20(27)26-15-18(23)11-19(26)13-24/h12,17-19H,3-11,14-15H2,1-2H3
InChIKeyXUUSMRSCAFNGTC-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.69
Rot. Bonds5

About 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile

1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 91079685) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID91079685
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(C)C(CN2CCCC2)CCC12C=C2CCC(=O)N1CC(F)CC1C#N
InChIInChI=1S/C22H32FN3O/c1-21(2)17(14-25-9-3-4-10-25)7-8-22(21)12-16(22)5-6-20(27)26-15-18(23)11-19(26)13-24/h12,17-19H,3-11,14-15H2,1-2H3
InChIKeyXUUSMRSCAFNGTC-UHFFFAOYSA-N
XLogP3.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 91079685) is 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC1(C)C(CN2CCCC2)CCC12C=C2CCC(=O)N1CC(F)CC1C#N.
What is the InChIKey of 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XUUSMRSCAFNGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-21(2)17(14-25-9-3-4-10-25)7-8-22(21)12-16(22)5-6-20(27)26-15-18(23)11-19(26)13-24/h12,17-19H,3-11,14-15H2,1-2H3.
What are the key properties of 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 373.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7,7-dimethyl-6-(pyrrolidin-1-ylmethyl)spiro[2.4]hept-1-en-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 91079685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).