4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

C15H20F3N3O2 — CID 154639121

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1C[C@H](O)[C@@H](F)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,21-4-3-15(17,18)9-21)5-10(6-19)13(23)20-7-11(16)12(22)8-20/h5,11-12,22H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyGDSDNKYTBKBALH-RYUDHWBXSA-N
MW331.34 g/mol
LogP1.10
Rot. Bonds3

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

4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 154639121) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
PubChem CID154639121
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1C[C@H](O)[C@@H](F)C1)N1CCC(F)(F)C1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,21-4-3-15(17,18)9-21)5-10(6-19)13(23)20-7-11(16)12(22)8-20/h5,11-12,22H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyGDSDNKYTBKBALH-RYUDHWBXSA-N
XLogP1.10
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 154639121) is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1C[C@H](O)[C@@H](F)C1)N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is GDSDNKYTBKBALH-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-14(2,21-4-3-15(17,18)9-21)5-10(6-19)13(23)20-7-11(16)12(22)8-20/h5,11-12,22H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?
4-(3,3-difluoropyrrolidin-1-yl)-2-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 331.34 g/mol, XLogP of 1.10, 3 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,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 154639121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).