methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate

C13H20N2O4 — CID 104585949

IUPACmethyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC(=O)NC(C)C)c1
InChIInChI=1S/C13H20N2O4/c1-9(2)15-12(16)4-5-14-7-11-6-10(8-19-11)13(17)18-3/h6,8-9,14H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyKKSMKSQLLRQIGC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.07
Rot. Bonds7

About methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate

methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate (PubChem CID 104585949) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
PubChem CID104585949
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC(=O)NC(C)C)c1
InChIInChI=1S/C13H20N2O4/c1-9(2)15-12(16)4-5-14-7-11-6-10(8-19-11)13(17)18-3/h6,8-9,14H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyKKSMKSQLLRQIGC-UHFFFAOYSA-N
XLogP1.07
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-[[[3-(cyclopropylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586101
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
CID 104586125
methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate
CID 104586138
methyl 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-3-carboxylate
CID 104585942
methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate
CID 104586293
methyl 5-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]furan-3-carboxylate
CID 104586464
methyl 5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]furan-3-carboxylate
CID 104586166

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate (CID 104585949) is methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNCCC(=O)NC(C)C)c1.
What is the InChIKey of methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate?
The InChIKey is KKSMKSQLLRQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)15-12(16)4-5-14-7-11-6-10(8-19-11)13(17)18-3/h6,8-9,14H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate?
methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104585949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).