methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate

C15H16FN3O3 — CID 71864271

IUPACmethyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccn(C)c2)c(F)c1
InChIInChI=1S/C15H16FN3O3/c1-19-6-5-10(9-19)8-17-15(21)18-13-4-3-11(7-12(13)16)14(20)22-2/h3-7,9H,8H2,1-2H3,(H2,17,18,21)
InChIKeyICTKSWUCGXHHEY-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.27
Rot. Bonds4

About methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate

methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate (PubChem CID 71864271) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate
PubChem CID71864271
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCc2ccn(C)c2)c(F)c1
InChIInChI=1S/C15H16FN3O3/c1-19-6-5-10(9-19)8-17-15(21)18-13-4-3-11(7-12(13)16)14(20)22-2/h3-7,9H,8H2,1-2H3,(H2,17,18,21)
InChIKeyICTKSWUCGXHHEY-UHFFFAOYSA-N
XLogP2.27
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
CID 86994013
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
CID 108899471
methyl 3-(dimethylamino)-4-[[3-(methoxymethyl)phenyl]methylcarbamoylamino]benzoate
CID 99795846
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
CID 166062751
methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate
CID 99799344
1-(2,4-difluorophenyl)-3-[[4-(2-methoxyethylamino)phenyl]methyl]urea
CID 51100451
1-(2-fluoro-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 86987150

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate (CID 71864271) is methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCc2ccn(C)c2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate?
The InChIKey is ICTKSWUCGXHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-19-6-5-10(9-19)8-17-15(21)18-13-4-3-11(7-12(13)16)14(20)22-2/h3-7,9H,8H2,1-2H3,(H2,17,18,21).
What are the key properties of methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate?
methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate has a molecular weight of 305.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(1-methylpyrrol-3-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 71864271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).