(3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

C16H15F2N3O2 — CID 124885270

IUPAC(3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)CCC1
InChIInChI=1S/C16H15F2N3O2/c17-12-3-2-10(8-13(12)18)21-7-4-11(15(21)23)14(22)20-16(9-19)5-1-6-16/h2-3,8,11H,1,4-7H2,(H,20,22)/t11-/m1/s1
InChIKeyVIZOJTAJUWKUJS-LLVKDONJSA-N
MW319.31 g/mol
LogP1.88
Rot. Bonds3

About (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide

(3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 124885270) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID124885270
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESN#CC1(NC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)CCC1
InChIInChI=1S/C16H15F2N3O2/c17-12-3-2-10(8-13(12)18)21-7-4-11(15(21)23)14(22)20-16(9-19)5-1-6-16/h2-3,8,11H,1,4-7H2,(H,20,22)/t11-/m1/s1
InChIKeyVIZOJTAJUWKUJS-LLVKDONJSA-N
XLogP1.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.88
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 (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 124885270) is (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is N#CC1(NC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)CCC1.
What is the InChIKey of (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is VIZOJTAJUWKUJS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c17-12-3-2-10(8-13(12)18)21-7-4-11(15(21)23)14(22)20-16(9-19)5-1-6-16/h2-3,8,11H,1,4-7H2,(H,20,22)/t11-/m1/s1.
What are the key properties of (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide?
(3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 319.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-cyanocyclobutyl)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124885270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).