5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile

C16H25F2N3O2 — CID 170392521

IUPAC5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile
SMILESCC(C)(CCC(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C16H25F2N3O2/c1-15(2,21-8-6-16(17,18)11-21)5-3-12(9-19)14(23)20-7-4-13(22)10-20/h12-13,22H,3-8,10-11H2,1-2H3/t12?,13-/m0/s1
InChIKeyJEPBFSGOGHOSPD-ABLWVSNPSA-N
MW329.39 g/mol
LogP1.62
Rot. Bonds5

About 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile

5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile (PubChem CID 170392521) has the molecular formula C16H25F2N3O2 and a molecular weight of 329.39 g/mol. Its IUPAC name is 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile.

Molecular Properties

Compound Name5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile
PubChem CID170392521
Molecular FormulaC16H25F2N3O2
Molecular Weight329.39 g/mol
Exact Mass329.19
IUPAC Name5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile
SMILESCC(C)(CCC(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C16H25F2N3O2/c1-15(2,21-8-6-16(17,18)11-21)5-3-12(9-19)14(23)20-7-4-13(22)10-20/h12-13,22H,3-8,10-11H2,1-2H3/t12?,13-/m0/s1
InChIKeyJEPBFSGOGHOSPD-ABLWVSNPSA-N
XLogP1.62
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile?
The IUPAC name of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile (CID 170392521) is 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile.
What is the SMILES notation for 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile?
The canonical SMILES for 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile is CC(C)(CCC(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1.
What is the InChIKey of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile?
The InChIKey is JEPBFSGOGHOSPD-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H25F2N3O2/c1-15(2,21-8-6-16(17,18)11-21)5-3-12(9-19)14(23)20-7-4-13(22)10-20/h12-13,22H,3-8,10-11H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile?
5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile has a molecular weight of 329.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile is sourced from PubChem (CID 170392521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).