methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate

C11H12F2N2O4 — CID 83205058

IUPACmethyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NCCOC(N)=O)c(F)c1F
InChIInChI=1S/C11H12F2N2O4/c1-18-10(16)6-2-3-7(9(13)8(6)12)15-4-5-19-11(14)17/h2-3,15H,4-5H2,1H3,(H2,14,17)
InChIKeyCBVRQGUNNCTQRN-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.26
Rot. Bonds5

About methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate

methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate (PubChem CID 83205058) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
PubChem CID83205058
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Namemethyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NCCOC(N)=O)c(F)c1F
InChIInChI=1S/C11H12F2N2O4/c1-18-10(16)6-2-3-7(9(13)8(6)12)15-4-5-19-11(14)17/h2-3,15H,4-5H2,1H3,(H2,14,17)
InChIKeyCBVRQGUNNCTQRN-UHFFFAOYSA-N
XLogP1.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoate
CID 106404797
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
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
methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 79838074
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
methyl 2,3-difluoro-4-(2-pyridin-2-ylethylamino)benzoate
CID 79834307

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate?
The IUPAC name of methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate (CID 83205058) is methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate is COC(=O)c1ccc(NCCOC(N)=O)c(F)c1F.
What is the InChIKey of methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate?
The InChIKey is CBVRQGUNNCTQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-18-10(16)6-2-3-7(9(13)8(6)12)15-4-5-19-11(14)17/h2-3,15H,4-5H2,1H3,(H2,14,17).
What are the key properties of methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate?
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate has a molecular weight of 274.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate is sourced from PubChem (CID 83205058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).