ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate

C13H21NO3 — CID 170884770

IUPACethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate
SMILESCCOC(=O)C(N)CCC(C)c1ccc(C)o1
InChIInChI=1S/C13H21NO3/c1-4-16-13(15)11(14)7-5-9(2)12-8-6-10(3)17-12/h6,8-9,11H,4-5,7,14H2,1-3H3
InChIKeyZIVWAZJRRMEROB-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate

ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate (PubChem CID 170884770) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate
PubChem CID170884770
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate
SMILESCCOC(=O)C(N)CCC(C)c1ccc(C)o1
InChIInChI=1S/C13H21NO3/c1-4-16-13(15)11(14)7-5-9(2)12-8-6-10(3)17-12/h6,8-9,11H,4-5,7,14H2,1-3H3
InChIKeyZIVWAZJRRMEROB-UHFFFAOYSA-N
XLogP2.36
TPSA65.46 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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(5-methylfuran-2-yl)ethylamino]pentanoate
CID 83038809
3-methyl-6-(5-methylfuran-2-yl)heptan-2-ol
CID 101334228
(3R)-3-(5-methylfuran-2-yl)butanoic acid
CID 28791563
ethyl (2R)-2-(methoxycarbonylamino)-2-(5-methylfuran-2-yl)acetate
CID 11096752
9-(5-methylfuran-2-yl)decane-2,3,6-trione
CID 164936095
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
ethyl 2-amino-4-(4-methylphenoxy)butanoate
CID 63041349
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
2,5-dimethylfuran;ethyl acetate
CID 174830713
ethyl 2-[1-(5-methylfuran-2-yl)ethylamino]-2-phenylacetate
CID 103602127
2-ethoxy-1-(5-methylfuran-2-yl)ethanamine
CID 16793106
3-methyl-2-(5-methylfuran-2-yl)pentanoic acid
CID 112708912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate?
The IUPAC name of ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate (CID 170884770) is ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate.
What is the SMILES notation for ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate?
The canonical SMILES for ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate is CCOC(=O)C(N)CCC(C)c1ccc(C)o1.
What is the InChIKey of ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate?
The InChIKey is ZIVWAZJRRMEROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-16-13(15)11(14)7-5-9(2)12-8-6-10(3)17-12/h6,8-9,11H,4-5,7,14H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate?
ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate has a molecular weight of 239.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(5-methylfuran-2-yl)hexanoate is sourced from PubChem (CID 170884770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).