methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate

C13H15F2NO3 — CID 115455150

IUPACmethyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCC2(CO)CC2)c(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-19-12(18)8-2-3-9(11(15)10(8)14)16-6-13(7-17)4-5-13/h2-3,16-17H,4-7H2,1H3
InChIKeyXJAMEOGPCFEJOD-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.94
Rot. Bonds5

About methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate

methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate (PubChem CID 115455150) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
PubChem CID115455150
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCC2(CO)CC2)c(F)c1F
InChIInChI=1S/C13H15F2NO3/c1-19-12(18)8-2-3-9(11(15)10(8)14)16-6-13(7-17)4-5-13/h2-3,16-17H,4-7H2,1H3
InChIKeyXJAMEOGPCFEJOD-UHFFFAOYSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
CID 79835114
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
CID 106162114
4-[(1-cyclopropylcyclopropyl)methylamino]-2,3-difluorobenzoic acid
CID 114096481
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 79838074

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate (CID 115455150) is methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate is COC(=O)c1ccc(NCC2(CO)CC2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate?
The InChIKey is XJAMEOGPCFEJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-19-12(18)8-2-3-9(11(15)10(8)14)16-6-13(7-17)4-5-13/h2-3,16-17H,4-7H2,1H3.
What are the key properties of methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate?
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate has a molecular weight of 271.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate is sourced from PubChem (CID 115455150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).