4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile

C15H23F2N3O2 — CID 155088210

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile
SMILESCC(C)(CC(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H23F2N3O2/c1-14(2,20-6-4-15(16,17)10-20)7-11(8-18)13(22)19-5-3-12(21)9-19/h11-12,21H,3-7,9-10H2,1-2H3/t11?,12-/m0/s1
InChIKeyWGXIEOSCERQJCG-KIYNQFGBSA-N
MW315.36 g/mol
LogP1.23
Rot. Bonds4

About 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile

4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile (PubChem CID 155088210) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile
PubChem CID155088210
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile
SMILESCC(C)(CC(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H23F2N3O2/c1-14(2,20-6-4-15(16,17)10-20)7-11(8-18)13(22)19-5-3-12(21)9-19/h11-12,21H,3-7,9-10H2,1-2H3/t11?,12-/m0/s1
InChIKeyWGXIEOSCERQJCG-KIYNQFGBSA-N
XLogP1.23
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile with MolForge

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Related Compounds

3,3-Difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 142596233
5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-3,5-dimethylhexanenitrile
CID 155088163
5-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylhexanenitrile
CID 170392521
1-(3,3-Dimethylbutyl)-4-hydroxy-5,5-dimethyl-2-oxopyrrolidine-3-carbonitrile
CID 175268350
2-(3-Hydroxypyrrolidine-1-carbonyl)pentanenitrile
CID 62943804
2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]pentanenitrile
CID 107877682
2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]pentanenitrile
CID 107877699
1-(3-Hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1-methylpyrrolidin-3-yl)ethanone
CID 115275055

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile (CID 155088210) is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile is CC(C)(CC(C#N)C(=O)N1CC[C@H](O)C1)N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile?
The InChIKey is WGXIEOSCERQJCG-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-14(2,20-6-4-15(16,17)10-20)7-11(8-18)13(22)19-5-3-12(21)9-19/h11-12,21H,3-7,9-10H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile?
4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile has a molecular weight of 315.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-methylpentanenitrile is sourced from PubChem (CID 155088210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).