(2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate

C18H18BF2N3O4 — CID 123560204

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)On3c(O)ccc3O)=[N+]1[B-]2(F)F
InChIInChI=1S/C18H18BF2N3O4/c1-11-9-12(2)22-15(11)10-14-4-3-13(23(14)19(22,20)21)5-8-18(27)28-24-16(25)6-7-17(24)26/h3-4,6-7,9-10,25-26H,5,8H2,1-2H3
InChIKeyDDUPXFGIQXRIKR-UHFFFAOYSA-N
MW389.17 g/mol
LogP2.35
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate (PubChem CID 123560204) has the molecular formula C18H18BF2N3O4 and a molecular weight of 389.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate
PubChem CID123560204
Molecular FormulaC18H18BF2N3O4
Molecular Weight389.17 g/mol
Exact Mass389.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)On3c(O)ccc3O)=[N+]1[B-]2(F)F
InChIInChI=1S/C18H18BF2N3O4/c1-11-9-12(2)22-15(11)10-14-4-3-13(23(14)19(22,20)21)5-8-18(27)28-24-16(25)6-7-17(24)26/h3-4,6-7,9-10,25-26H,5,8H2,1-2H3
InChIKeyDDUPXFGIQXRIKR-UHFFFAOYSA-N
XLogP2.35
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.17
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate (CID 123560204) is (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)On3c(O)ccc3O)=[N+]1[B-]2(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
The InChIKey is DDUPXFGIQXRIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF2N3O4/c1-11-9-12(2)22-15(11)10-14-4-3-13(23(14)19(22,20)21)5-8-18(27)28-24-16(25)6-7-17(24)26/h3-4,6-7,9-10,25-26H,5,8H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate has a molecular weight of 389.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate is sourced from PubChem (CID 123560204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).