2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate

C15H24N2O4 — CID 39293710

IUPAC2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate
SMILESCC[NH+](Cc1cc(C(=O)NCC(=O)[O-])oc1C)C(C)(C)C
InChIInChI=1S/C15H24N2O4/c1-6-17(15(3,4)5)9-11-7-12(21-10(11)2)14(20)16-8-13(18)19/h7H,6,8-9H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyVPMRXJZDKVRUDF-UHFFFAOYSA-N
MW296.37 g/mol
LogP-0.73
Rot. Bonds6

About 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate

2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate (PubChem CID 39293710) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate
PubChem CID39293710
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate
SMILESCC[NH+](Cc1cc(C(=O)NCC(=O)[O-])oc1C)C(C)(C)C
InChIInChI=1S/C15H24N2O4/c1-6-17(15(3,4)5)9-11-7-12(21-10(11)2)14(20)16-8-13(18)19/h7H,6,8-9H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyVPMRXJZDKVRUDF-UHFFFAOYSA-N
XLogP-0.73
TPSA86.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate?
The IUPAC name of 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate (CID 39293710) is 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate.
What is the SMILES notation for 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate?
The canonical SMILES for 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate is CC[NH+](Cc1cc(C(=O)NCC(=O)[O-])oc1C)C(C)(C)C.
What is the InChIKey of 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate?
The InChIKey is VPMRXJZDKVRUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-6-17(15(3,4)5)9-11-7-12(21-10(11)2)14(20)16-8-13(18)19/h7H,6,8-9H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate?
2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate has a molecular weight of 296.37 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[tert-butyl(ethyl)azaniumyl]methyl]-5-methylfuran-2-carbonyl]amino]acetate is sourced from PubChem (CID 39293710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).