methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate

C12H17NO3 — CID 104586483

IUPACmethyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC2CC(C)C2)c1
InChIInChI=1S/C12H17NO3/c1-8-3-10(4-8)13-6-11-5-9(7-16-11)12(14)15-2/h5,7-8,10,13H,3-4,6H2,1-2H3
InChIKeyXGIJBFDWSVOTSD-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.95
Rot. Bonds4

About methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate

methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate (PubChem CID 104586483) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
PubChem CID104586483
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC2CC(C)C2)c1
InChIInChI=1S/C12H17NO3/c1-8-3-10(4-8)13-6-11-5-9(7-16-11)12(14)15-2/h5,7-8,10,13H,3-4,6H2,1-2H3
InChIKeyXGIJBFDWSVOTSD-UHFFFAOYSA-N
XLogP1.95
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]furan-3-carboxylate
CID 104586345
methyl 5-[[(1-propylpiperidin-4-yl)amino]methyl]furan-3-carboxylate
CID 104586644
methyl 5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]furan-3-carboxylate
CID 104585884
methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate
CID 104585934
methyl 5-[[(3-methoxy-2,2-dimethylcyclobutyl)amino]methyl]furan-3-carboxylate
CID 104586463
5-[[(3-methylcyclohexyl)amino]methyl]furan-3-carboxylic acid
CID 113432450
methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate
CID 104586293
methyl 5-ethylfuran-3-carboxylate
CID 23661323
3-(4-methoxycarbonylfuran-2-yl)propanoic acid
CID 99988483
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]furan-3-carboxylate
CID 115609386

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate (CID 104586483) is methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNC2CC(C)C2)c1.
What is the InChIKey of methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate?
The InChIKey is XGIJBFDWSVOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-3-10(4-8)13-6-11-5-9(7-16-11)12(14)15-2/h5,7-8,10,13H,3-4,6H2,1-2H3.
What are the key properties of methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate?
methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104586483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).