4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid

C11H15NO5 — CID 60782689

IUPAC4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
SMILESCOC(=O)c1occc1CNCCCC(=O)O
InChIInChI=1S/C11H15NO5/c1-16-11(15)10-8(4-6-17-10)7-12-5-2-3-9(13)14/h4,6,12H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyCSKLMDYNBCBZAJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.02
Rot. Bonds7

About 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid

4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid (PubChem CID 60782689) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
PubChem CID60782689
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
SMILESCOC(=O)c1occc1CNCCCC(=O)O
InChIInChI=1S/C11H15NO5/c1-16-11(15)10-8(4-6-17-10)7-12-5-2-3-9(13)14/h4,6,12H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyCSKLMDYNBCBZAJ-UHFFFAOYSA-N
XLogP1.02
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.02
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 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
methyl 3-[(2-ethylsulfonylethylamino)methyl]furan-2-carboxylate
CID 103921879
methyl 3-[(3-piperidin-1-ylpropylamino)methyl]furan-2-carboxylate
CID 43425553
methyl 3-[[2-(diethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43425084
methyl 3-[[2-(cyclopenten-1-yl)ethylamino]methyl]furan-2-carboxylate
CID 103923811
methyl 3-[[2-(2-methylpropoxy)ethylamino]methyl]furan-2-carboxylate
CID 115904855
methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate
CID 43425142
methyl 3-[(cyclopentylmethylamino)methyl]furan-2-carboxylate
CID 43775570
methyl 3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]furan-2-carboxylate
CID 106395132
methyl 3-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylate
CID 103922825
methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678
methyl 3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylate
CID 43777897

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid (CID 60782689) is 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid is COC(=O)c1occc1CNCCCC(=O)O.
What is the InChIKey of 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid?
The InChIKey is CSKLMDYNBCBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-16-11(15)10-8(4-6-17-10)7-12-5-2-3-9(13)14/h4,6,12H,2-3,5,7H2,1H3,(H,13,14).
What are the key properties of 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid?
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid has a molecular weight of 241.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 60782689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).