methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate

C11H17NO4 — CID 114985528

IUPACmethyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN[C@H](C)CO)oc1C
InChIInChI=1S/C11H17NO4/c1-7(6-13)12-5-9-4-10(8(2)16-9)11(14)15-3/h4,7,12-13H,5-6H2,1-3H3/t7-/m1/s1
InChIKeyPGQBFUKTUXATRF-SSDOTTSWSA-N
MW227.26 g/mol
LogP0.85
Rot. Bonds5

About methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 114985528) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID114985528
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN[C@H](C)CO)oc1C
InChIInChI=1S/C11H17NO4/c1-7(6-13)12-5-9-4-10(8(2)16-9)11(14)15-3/h4,7,12-13H,5-6H2,1-3H3/t7-/m1/s1
InChIKeyPGQBFUKTUXATRF-SSDOTTSWSA-N
XLogP0.85
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(1-cyclopropylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 43231961
methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 115908711
methyl 2-methyl-5-[(1-morpholin-4-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 43779505
methyl 5-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81400076
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
methyl 5-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81347530
methyl 2-methyl-5-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]furan-3-carboxylate
CID 81401586
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(2,3-dimethylbutylamino)methyl]-2-methylfuran-3-carboxylate
CID 64569272
methyl 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81375393
methyl 5-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 115904944
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate (CID 114985528) is methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN[C@H](C)CO)oc1C.
What is the InChIKey of methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PGQBFUKTUXATRF-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(6-13)12-5-9-4-10(8(2)16-9)11(14)15-3/h4,7,12-13H,5-6H2,1-3H3/t7-/m1/s1.
What are the key properties of methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 114985528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).