methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate

C13H13FN2O2 — CID 66410051

IUPACmethyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1cc[nH]c1
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)11-3-2-10(14)6-12(11)16-8-9-4-5-15-7-9/h2-7,15-16H,8H2,1H3
InChIKeyWMHVZQLRKIMUNO-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate

methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate (PubChem CID 66410051) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
PubChem CID66410051
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1cc[nH]c1
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)11-3-2-10(14)6-12(11)16-8-9-4-5-15-7-9/h2-7,15-16H,8H2,1H3
InChIKeyWMHVZQLRKIMUNO-UHFFFAOYSA-N
XLogP2.55
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
CID 83232628
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 4-fluoro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 43735120
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410244
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582
methyl 3-[(4-fluorophenyl)methylamino]pyridine-4-carboxylate
CID 83322074
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate?
The IUPAC name of methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate (CID 66410051) is methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate is COC(=O)c1ccc(F)cc1NCc1cc[nH]c1.
What is the InChIKey of methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate?
The InChIKey is WMHVZQLRKIMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-18-13(17)11-3-2-10(14)6-12(11)16-8-9-4-5-15-7-9/h2-7,15-16H,8H2,1H3.
What are the key properties of methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate?
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate has a molecular weight of 248.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate is sourced from PubChem (CID 66410051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).