methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C17H28N2O3 — CID 100904757

IUPACmethyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN1CC[C@@H](N(C)Cc2cc(C(=O)OC)c(C)o2)[C@@H](C)C1
InChIInChI=1S/C17H28N2O3/c1-6-19-8-7-16(12(2)10-19)18(4)11-14-9-15(13(3)22-14)17(20)21-5/h9,12,16H,6-8,10-11H2,1-5H3/t12-,16+/m0/s1
InChIKeyOOVPAUSPEWBZET-BLLLJJGKSA-N
MW308.42 g/mol
LogP2.54
Rot. Bonds5

About methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 100904757) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID100904757
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namemethyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN1CC[C@@H](N(C)Cc2cc(C(=O)OC)c(C)o2)[C@@H](C)C1
InChIInChI=1S/C17H28N2O3/c1-6-19-8-7-16(12(2)10-19)18(4)11-14-9-15(13(3)22-14)17(20)21-5/h9,12,16H,6-8,10-11H2,1-5H3/t12-,16+/m0/s1
InChIKeyOOVPAUSPEWBZET-BLLLJJGKSA-N
XLogP2.54
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 4-[[(1-ethyl-3-methylpiperidin-4-yl)-methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 84594294
methyl 5-[[cyclohexyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 39903877
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
ethyl 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 78789920
methyl 5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylate
CID 120781800
methyl 2-methyl-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-3-carboxylate
CID 78790048
1-N,3-N-bis(1-ethyl-3-methylpiperidin-4-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 166198840
methyl 2-methyl-5-[[methyl(2-methylbutanoyl)amino]methyl]furan-3-carboxylate
CID 134037285
methyl 2-methyl-5-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-3-carboxylate
CID 54950173
methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate
CID 43222452
methyl 5-[[(2,5-dimethylfuran-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484533
1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-3-(2-methoxyethyl)-1-methylurea
CID 96542994

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 100904757) is methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate is CCN1CC[C@@H](N(C)Cc2cc(C(=O)OC)c(C)o2)[C@@H](C)C1.
What is the InChIKey of methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is OOVPAUSPEWBZET-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-6-19-8-7-16(12(2)10-19)18(4)11-14-9-15(13(3)22-14)17(20)21-5/h9,12,16H,6-8,10-11H2,1-5H3/t12-,16+/m0/s1.
What are the key properties of methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 100904757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).