methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate

C13H21NO4 — CID 104586138

IUPACmethyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCC(O)CC(C)C)c1
InChIInChI=1S/C13H21NO4/c1-9(2)4-11(15)6-14-7-12-5-10(8-18-12)13(16)17-3/h5,8-9,11,14-15H,4,6-7H2,1-3H3
InChIKeyLUVLDFDZYURDSA-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.56
Rot. Bonds7

About methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate

methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate (PubChem CID 104586138) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate
PubChem CID104586138
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCC(O)CC(C)C)c1
InChIInChI=1S/C13H21NO4/c1-9(2)4-11(15)6-14-7-12-5-10(8-18-12)13(16)17-3/h5,8-9,11,14-15H,4,6-7H2,1-3H3
InChIKeyLUVLDFDZYURDSA-UHFFFAOYSA-N
XLogP1.56
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]furan-3-carboxylate
CID 104586323
methyl 5-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]furan-3-carboxylate
CID 104586464
methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
CID 104585949
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate (CID 104586138) is methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNCC(O)CC(C)C)c1.
What is the InChIKey of methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate?
The InChIKey is LUVLDFDZYURDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(2)4-11(15)6-14-7-12-5-10(8-18-12)13(16)17-3/h5,8-9,11,14-15H,4,6-7H2,1-3H3.
What are the key properties of methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate?
methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104586138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).