(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate

C20H17BF2N4O4 — CID 138115341

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
SMILESO=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)ON1C(=O)CCC1=O
InChIInChI=1S/C20H17BF2N4O4/c22-21(23)25-13(6-10-20(30)31-27-18(28)8-9-19(27)29)3-4-14(25)12-15-5-7-17(26(15)21)16-2-1-11-24-16/h1-5,7,11-12,24H,6,8-10H2
InChIKeyCRGDXALGAHKHRS-UHFFFAOYSA-N
MW426.19 g/mol
LogP2.00
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate (PubChem CID 138115341) has the molecular formula C20H17BF2N4O4 and a molecular weight of 426.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
PubChem CID138115341
Molecular FormulaC20H17BF2N4O4
Molecular Weight426.19 g/mol
Exact Mass426.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
SMILESO=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)ON1C(=O)CCC1=O
InChIInChI=1S/C20H17BF2N4O4/c22-21(23)25-13(6-10-20(30)31-27-18(28)8-9-19(27)29)3-4-14(25)12-15-5-7-17(26(15)21)16-2-1-11-24-16/h1-5,7,11-12,24H,6,8-10H2
InChIKeyCRGDXALGAHKHRS-UHFFFAOYSA-N
XLogP2.00
TPSA87.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate (CID 138115341) is (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate is O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate?
The InChIKey is CRGDXALGAHKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BF2N4O4/c22-21(23)25-13(6-10-20(30)31-27-18(28)8-9-19(27)29)3-4-14(25)12-15-5-7-17(26(15)21)16-2-1-11-24-16/h1-5,7,11-12,24H,6,8-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate has a molecular weight of 426.19 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate is sourced from PubChem (CID 138115341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).