ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate

C13H19NO4 — CID 60660991

IUPACethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C)c1ccc(C)o1
InChIInChI=1S/C13H19NO4/c1-4-17-13(16)8-7-12(15)14-10(3)11-6-5-9(2)18-11/h5-6,10H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyKNMJOIGKFLLOQF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate

ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate (PubChem CID 60660991) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate
PubChem CID60660991
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C)c1ccc(C)o1
InChIInChI=1S/C13H19NO4/c1-4-17-13(16)8-7-12(15)14-10(3)11-6-5-9(2)18-11/h5-6,10H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyKNMJOIGKFLLOQF-UHFFFAOYSA-N
XLogP2.11
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[3-[[(1S)-1-(5-methylfuran-2-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 38468933
3-chloro-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 43697661
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
3-(4-methoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 51187923
ethyl 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 81380473
ethyl 4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-4-oxobutanoate
CID 81363588
2-(2-aminophenyl)-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 61138769
ethyl N-[4-[[2-[1-(5-methylfuran-2-yl)ethylamino]-2-oxoacetyl]amino]phenyl]carbamate
CID 47043505
3-(2,4-dimethylphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 51329039
N-[1-(5-methylfuran-2-yl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 51314573
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
2-[acetyl(methyl)amino]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 47025995

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate (CID 60660991) is ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(C)c1ccc(C)o1.
What is the InChIKey of ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate?
The InChIKey is KNMJOIGKFLLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-17-13(16)8-7-12(15)14-10(3)11-6-5-9(2)18-11/h5-6,10H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate?
ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate has a molecular weight of 253.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 60660991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).