methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate

C15H25NO3 — CID 112688499

IUPACmethyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C15H25NO3/c1-14(2,3)10-15(4,5)16-8-12-7-11(9-19-12)13(17)18-6/h7,9,16H,8,10H2,1-6H3
InChIKeyQOMMODFUKVBJQF-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.37
Rot. Bonds5

About methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate

methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate (PubChem CID 112688499) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
PubChem CID112688499
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C15H25NO3/c1-14(2,3)10-15(4,5)16-8-12-7-11(9-19-12)13(17)18-6/h7,9,16H,8,10H2,1-6H3
InChIKeyQOMMODFUKVBJQF-UHFFFAOYSA-N
XLogP3.37
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]furan-3-carboxylate
CID 115609386
methyl 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586324
methyl 5-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]furan-3-carboxylate
CID 113429184
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
methyl 5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]furan-3-carboxylate
CID 104586323
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-3-carboxylate
CID 107644134
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
3-(4-methoxycarbonylfuran-2-yl)propanoic acid
CID 99988483
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-3-carboxylate
CID 99988506

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate (CID 112688499) is methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate?
The InChIKey is QOMMODFUKVBJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-14(2,3)10-15(4,5)16-8-12-7-11(9-19-12)13(17)18-6/h7,9,16H,8,10H2,1-6H3.
What are the key properties of methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate?
methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4,4-trimethylpentan-2-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 112688499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).