4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid

C14H13NO5 — CID 104608179

IUPAC4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
SMILESCOC(=O)c1coc(CNc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C14H13NO5/c1-19-14(18)10-6-12(20-8-10)7-15-11-4-2-9(3-5-11)13(16)17/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeySXNUQIPGDUWTDJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.38
Rot. Bonds5

About 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid

4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid (PubChem CID 104608179) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
PubChem CID104608179
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
SMILESCOC(=O)c1coc(CNc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C14H13NO5/c1-19-14(18)10-6-12(20-8-10)7-15-11-4-2-9(3-5-11)13(16)17/h2-6,8,15H,7H2,1H3,(H,16,17)
InChIKeySXNUQIPGDUWTDJ-UHFFFAOYSA-N
XLogP2.38
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
CID 107788621
methyl 5-[[(6-fluoro-3-pyridinyl)amino]methyl]furan-3-carboxylate
CID 104586718
5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104607970
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
methyl 5-[(1-benzothiophen-5-ylamino)methyl]furan-3-carboxylate
CID 104586668
methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
methyl 5-[(3-ethynylanilino)methyl]furan-3-carboxylate
CID 104607899

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid (CID 104608179) is 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid is COC(=O)c1coc(CNc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid?
The InChIKey is SXNUQIPGDUWTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-19-14(18)10-6-12(20-8-10)7-15-11-4-2-9(3-5-11)13(16)17/h2-6,8,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid?
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 104608179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).