3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile

C17H29F2N3O2 — CID 142596233

IUPAC3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCCCC(C)(C)N1CCC(F)(F)C1.N#CCC(=O)N1CCC(O)C1
InChIInChI=1S/C10H19F2N.C7H10N2O2/c1-4-5-9(2,3)13-7-6-10(11,12)8-13;8-3-1-7(11)9-4-2-6(10)5-9/h4-8H2,1-3H3;6,10H,1-2,4-5H2
InChIKeyBLWVPIIITSAHAZ-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.40
Rot. Bonds4

About 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile

3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile (PubChem CID 142596233) has the molecular formula C17H29F2N3O2 and a molecular weight of 345.43 g/mol. Its IUPAC name is 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile
PubChem CID142596233
Molecular FormulaC17H29F2N3O2
Molecular Weight345.43 g/mol
Exact Mass345.22
IUPAC Name3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCCCC(C)(C)N1CCC(F)(F)C1.N#CCC(=O)N1CCC(O)C1
InChIInChI=1S/C10H19F2N.C7H10N2O2/c1-4-5-9(2,3)13-7-6-10(11,12)8-13;8-3-1-7(11)9-4-2-6(10)5-9/h4-8H2,1-3H3;6,10H,1-2,4-5H2
InChIKeyBLWVPIIITSAHAZ-UHFFFAOYSA-N
XLogP2.40
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile
CID 142596559
5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile
CID 155088163
4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile
CID 155088210
5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile
CID 170392521

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile (CID 142596233) is 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile is CCCC(C)(C)N1CCC(F)(F)C1.N#CCC(=O)N1CCC(O)C1.
What is the InChIKey of 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile?
The InChIKey is BLWVPIIITSAHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2N.C7H10N2O2/c1-4-5-9(2,3)13-7-6-10(11,12)8-13;8-3-1-7(11)9-4-2-6(10)5-9/h4-8H2,1-3H3;6,10H,1-2,4-5H2.
What are the key properties of 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile?
3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile has a molecular weight of 345.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 142596233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).