methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate

C13H21NO3 — CID 113372076

IUPACmethyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate
SMILESCCc1ccc(CNCC(C)(C)C(=O)OC)o1
InChIInChI=1S/C13H21NO3/c1-5-10-6-7-11(17-10)8-14-9-13(2,3)12(15)16-4/h6-7,14H,5,8-9H2,1-4H3
InChIKeyMKEFUFMFONEQMH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate

methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate (PubChem CID 113372076) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate
PubChem CID113372076
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate
SMILESCCc1ccc(CNCC(C)(C)C(=O)OC)o1
InChIInChI=1S/C13H21NO3/c1-5-10-6-7-11(17-10)8-14-9-13(2,3)12(15)16-4/h6-7,14H,5,8-9H2,1-4H3
InChIKeyMKEFUFMFONEQMH-UHFFFAOYSA-N
XLogP2.13
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Methyl-2-furanyl)pyrrolidine
CID 4715419
5-Methylfurtrethonium
CID 4141
2-Furanmethanaminium, N,N,N,5-tetramethyl-, iodide (1:1)
CID 70973
N-Methylfurfurylamine
CID 78492
N,N-bis[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 5217129
N-[(5-methyl-2-furyl)methyl]ethanamine
CID 4777647
Bis((furan-2-yl)methyl)amine
CID 557214
3-((Furan-2-ylmethyl)amino)-4-(2-methoxyethoxy)-4-oxobutanoic acid
CID 3259549
Carbamic acid, furfuryl-, isopropyl ester
CID 21401
2-(5-Methylfuran-2-yl)piperidine
CID 17389585
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine
CID 2772044
Methyl[(5-methylfuran-2-yl)methyl]amine
CID 2416532

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate (CID 113372076) is methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate is CCc1ccc(CNCC(C)(C)C(=O)OC)o1.
What is the InChIKey of methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate?
The InChIKey is MKEFUFMFONEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-10-6-7-11(17-10)8-14-9-13(2,3)12(15)16-4/h6-7,14H,5,8-9H2,1-4H3.
What are the key properties of methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate?
methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate has a molecular weight of 239.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-ethylfuran-2-yl)methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 113372076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).