4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile

C15H21F2N3O2 — CID 154639203

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CC[C@@H]1CO)N1CCC(F)(F)C1
InChIInChI=1S/C15H21F2N3O2/c1-14(2,19-6-4-15(16,17)10-19)7-11(8-18)13(22)20-5-3-12(20)9-21/h7,12,21H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYUPHVRLYNJWJOG-GFCCVEGCSA-N
MW313.35 g/mol
LogP1.15
Rot. Bonds4

About 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile

4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 154639203) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile
PubChem CID154639203
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CC[C@@H]1CO)N1CCC(F)(F)C1
InChIInChI=1S/C15H21F2N3O2/c1-14(2,19-6-4-15(16,17)10-19)7-11(8-18)13(22)20-5-3-12(20)9-21/h7,12,21H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyYUPHVRLYNJWJOG-GFCCVEGCSA-N
XLogP1.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.15
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-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 154639203) is 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CC[C@@H]1CO)N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is YUPHVRLYNJWJOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-14(2,19-6-4-15(16,17)10-19)7-11(8-18)13(22)20-5-3-12(20)9-21/h7,12,21H,3-6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile?
4-(3,3-difluoropyrrolidin-1-yl)-2-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 313.35 g/mol, XLogP of 1.15, 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-[(2R)-2-(hydroxymethyl)azetidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 154639203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).