3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

C15H15F2N3O2 — CID 166063251

IUPAC3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)CC(=O)N2CC(F)(F)C[C@H]2C#N)cc1
InChIInChI=1S/C15H15F2N3O2/c1-10-2-4-11(5-3-10)19-13(21)6-14(22)20-9-15(16,17)7-12(20)8-18/h2-5,12H,6-7,9H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyUNMLESHQEAOGLH-LBPRGKRZSA-N
MW307.30 g/mol
LogP2.08
Rot. Bonds3

About 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide

3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide (PubChem CID 166063251) has the molecular formula C15H15F2N3O2 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
PubChem CID166063251
Molecular FormulaC15H15F2N3O2
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide
SMILESCc1ccc(NC(=O)CC(=O)N2CC(F)(F)C[C@H]2C#N)cc1
InChIInChI=1S/C15H15F2N3O2/c1-10-2-4-11(5-3-10)19-13(21)6-14(22)20-9-15(16,17)7-12(20)8-18/h2-5,12H,6-7,9H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyUNMLESHQEAOGLH-LBPRGKRZSA-N
XLogP2.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide (CID 166063251) is 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide is Cc1ccc(NC(=O)CC(=O)N2CC(F)(F)C[C@H]2C#N)cc1.
What is the InChIKey of 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
The InChIKey is UNMLESHQEAOGLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15F2N3O2/c1-10-2-4-11(5-3-10)19-13(21)6-14(22)20-9-15(16,17)7-12(20)8-18/h2-5,12H,6-7,9H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide?
3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide has a molecular weight of 307.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-N-(4-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 166063251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).