methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate

C16H20BF2N3O2 — CID 136596549

IUPACmethyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C(\c1ccc[nH]1)c1cccn1B(F)F
InChIInChI=1S/C16H20BF2N3O2/c1-11(2)10-13(16(23)24-3)21-15(12-6-4-8-20-12)14-7-5-9-22(14)17(18)19/h4-9,11,13,20H,10H2,1-3H3/b21-15+
InChIKeyJJEBFACSSWNNRV-RCCKNPSSSA-N
MW335.16 g/mol
LogP3.01
Rot. Bonds7

About methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate

methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate (PubChem CID 136596549) has the molecular formula C16H20BF2N3O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate
PubChem CID136596549
Molecular FormulaC16H20BF2N3O2
Molecular Weight335.16 g/mol
Exact Mass335.16
IUPAC Namemethyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)/N=C(\c1ccc[nH]1)c1cccn1B(F)F
InChIInChI=1S/C16H20BF2N3O2/c1-11(2)10-13(16(23)24-3)21-15(12-6-4-8-20-12)14-7-5-9-22(14)17(18)19/h4-9,11,13,20H,10H2,1-3H3/b21-15+
InChIKeyJJEBFACSSWNNRV-RCCKNPSSSA-N
XLogP3.01
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate (CID 136596549) is methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)/N=C(\c1ccc[nH]1)c1cccn1B(F)F.
What is the InChIKey of methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate?
The InChIKey is JJEBFACSSWNNRV-RCCKNPSSSA-N. The full InChI is InChI=1S/C16H20BF2N3O2/c1-11(2)10-13(16(23)24-3)21-15(12-6-4-8-20-12)14-7-5-9-22(14)17(18)19/h4-9,11,13,20H,10H2,1-3H3/b21-15+.
What are the key properties of methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate?
methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate has a molecular weight of 335.16 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1-difluoroboranylpyrrol-2-yl)-(1H-pyrrol-2-yl)methylidene]amino]-4-methylpentanoate is sourced from PubChem (CID 136596549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).