methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate

C14H23NO4 — CID 103923336

IUPACmethyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCC(C)(C)CCO)oc1C
InChIInChI=1S/C14H23NO4/c1-10-12(13(17)18-4)7-11(19-10)8-15-9-14(2,3)5-6-16/h7,15-16H,5-6,8-9H2,1-4H3
InChIKeyYLQMGQMITTXNJX-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds7

About methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 103923336) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID103923336
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCC(C)(C)CCO)oc1C
InChIInChI=1S/C14H23NO4/c1-10-12(13(17)18-4)7-11(19-10)8-15-9-14(2,3)5-6-16/h7,15-16H,5-6,8-9H2,1-4H3
InChIKeyYLQMGQMITTXNJX-UHFFFAOYSA-N
XLogP1.87
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 43231477
methyl 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 113472111
methyl 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 115278913
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528
methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 5-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-2-methylfuran-3-carboxylate
CID 115358697

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 103923336) is methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNCC(C)(C)CCO)oc1C.
What is the InChIKey of methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is YLQMGQMITTXNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10-12(13(17)18-4)7-11(19-10)8-15-9-14(2,3)5-6-16/h7,15-16H,5-6,8-9H2,1-4H3.
What are the key properties of methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 103923336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).