methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate

C12H19NO4 — CID 115908766

IUPACmethyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)(C)C(C)O)o1
InChIInChI=1S/C12H19NO4/c1-8(14)12(2,3)13-7-9-5-6-10(17-9)11(15)16-4/h5-6,8,13-14H,7H2,1-4H3
InChIKeyDIGPOWCOFOMEAR-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.32
Rot. Bonds5

About methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate

methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate (PubChem CID 115908766) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
PubChem CID115908766
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)(C)C(C)O)o1
InChIInChI=1S/C12H19NO4/c1-8(14)12(2,3)13-7-9-5-6-10(17-9)11(15)16-4/h5-6,8,13-14H,7H2,1-4H3
InChIKeyDIGPOWCOFOMEAR-UHFFFAOYSA-N
XLogP1.32
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
CID 53314358
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
methyl 5-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65314992
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
CID 43229669
methyl 3-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 113352553
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate (CID 115908766) is methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(C)(C)C(C)O)o1.
What is the InChIKey of methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate?
The InChIKey is DIGPOWCOFOMEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)12(2,3)13-7-9-5-6-10(17-9)11(15)16-4/h5-6,8,13-14H,7H2,1-4H3.
What are the key properties of methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate?
methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 115908766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).