3-(4-methoxycarbonylfuran-2-yl)propanoic acid

C9H10O5 — CID 99988483

IUPAC3-(4-methoxycarbonylfuran-2-yl)propanoic acid
SMILESCOC(=O)c1coc(CCC(=O)O)c1
InChIInChI=1S/C9H10O5/c1-13-9(12)6-4-7(14-5-6)2-3-8(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyKRJDIOZIBCPRBY-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.08
Rot. Bonds4

About 3-(4-methoxycarbonylfuran-2-yl)propanoic acid

3-(4-methoxycarbonylfuran-2-yl)propanoic acid (PubChem CID 99988483) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-(4-methoxycarbonylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylfuran-2-yl)propanoic acid
PubChem CID99988483
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3-(4-methoxycarbonylfuran-2-yl)propanoic acid
SMILESCOC(=O)c1coc(CCC(=O)O)c1
InChIInChI=1S/C9H10O5/c1-13-9(12)6-4-7(14-5-6)2-3-8(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyKRJDIOZIBCPRBY-UHFFFAOYSA-N
XLogP1.08
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-3-carboxylate
CID 99988506
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
CID 104586483
methyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]furan-3-carboxylate
CID 104586345
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
CID 112688499
methyl 5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]furan-3-carboxylate
CID 115609386
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
CID 104585949

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylfuran-2-yl)propanoic acid?
The IUPAC name of 3-(4-methoxycarbonylfuran-2-yl)propanoic acid (CID 99988483) is 3-(4-methoxycarbonylfuran-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylfuran-2-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylfuran-2-yl)propanoic acid is COC(=O)c1coc(CCC(=O)O)c1.
What is the InChIKey of 3-(4-methoxycarbonylfuran-2-yl)propanoic acid?
The InChIKey is KRJDIOZIBCPRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-9(12)6-4-7(14-5-6)2-3-8(10)11/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(4-methoxycarbonylfuran-2-yl)propanoic acid?
3-(4-methoxycarbonylfuran-2-yl)propanoic acid has a molecular weight of 198.17 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylfuran-2-yl)propanoic acid is sourced from PubChem (CID 99988483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).