ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate

C18H23NO5 — CID 596773

IUPACethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1
InChIInChI=1S/C18H23NO5/c1-6-22-17(21)14-8-7-12(24-14)10-19-16(20)13-9-15(18(3,4)5)23-11(13)2/h7-9H,6,10H2,1-5H3,(H,19,20)
InChIKeyBEEZNWLPFBEOPP-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.59
Rot. Bonds5

About ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate

ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate (PubChem CID 596773) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate
PubChem CID596773
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1
InChIInChI=1S/C18H23NO5/c1-6-22-17(21)14-8-7-12(24-14)10-19-16(20)13-9-15(18(3,4)5)23-11(13)2/h7-9H,6,10H2,1-5H3,(H,19,20)
InChIKeyBEEZNWLPFBEOPP-UHFFFAOYSA-N
XLogP3.59
TPSA81.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-N-propyl-2-furamide
CID 2166341
5-[(3,5-dimethylphenoxy)methyl]-N-(2-oxotetrahydrofuran-3-yl)-2-furamide
CID 6618802
5-{[(2-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 573328
2-N-methyl-5-[(1S)-1-phenylethyl]-4-N-propylfuran-2,4-dicarboxamide
CID 146434232
4-N-(2-hydroxyethyl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434338
2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 153537947
4-N-ethyl-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 164628635
5-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 844970
5-Methyl-4-{[(2-methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid ethyl ester
CID 655311
2-{[(5-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 768642
Ethyl 5-tert-butyl-2-({[(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]amino}methyl)furan-3-carboxylate
CID 1154664
4-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-5-methyl-furan-2-carboxylic acid
CID 844983

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate (CID 596773) is ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1.
What is the InChIKey of ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
The InChIKey is BEEZNWLPFBEOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-6-22-17(21)14-8-7-12(24-14)10-19-16(20)13-9-15(18(3,4)5)23-11(13)2/h7-9H,6,10H2,1-5H3,(H,19,20).
What are the key properties of ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate?
ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 596773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).