(2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide

C13H13F2N3O2 — CID 171733438

IUPAC(2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide
SMILESNC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccccc1C2(F)F
InChIInChI=1S/C13H13F2N3O2/c14-13(15)7-3-1-2-4-8(7)18-11(20)12(13)5-9(10(16)19)17-6-12/h1-4,9,17H,5-6H2,(H2,16,19)(H,18,20)/t9-,12+/m0/s1
InChIKeyVHAVJZGXHZVIOX-JOYOIKCWSA-N
MW281.26 g/mol
LogP0.56
Rot. Bonds1

About (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide

(2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171733438) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID171733438
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name(2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide
SMILESNC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccccc1C2(F)F
InChIInChI=1S/C13H13F2N3O2/c14-13(15)7-3-1-2-4-8(7)18-11(20)12(13)5-9(10(16)19)17-6-12/h1-4,9,17H,5-6H2,(H2,16,19)(H,18,20)/t9-,12+/m0/s1
InChIKeyVHAVJZGXHZVIOX-JOYOIKCWSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide (CID 171733438) is (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide is NC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccccc1C2(F)F.
What is the InChIKey of (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is VHAVJZGXHZVIOX-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-13(15)7-3-1-2-4-8(7)18-11(20)12(13)5-9(10(16)19)17-6-12/h1-4,9,17H,5-6H2,(H2,16,19)(H,18,20)/t9-,12+/m0/s1.
What are the key properties of (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide?
(2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 281.26 g/mol, XLogP of 0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-4,4-difluoro-2-oxospiro[1H-quinoline-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171733438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).