5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid

C16H19NO5 — CID 673167

IUPAC5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H19NO5/c1-9-11(7-13(21-9)16(2,3)4)14(18)17-8-10-5-6-12(22-10)15(19)20/h5-7H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGMODZQNTIJHNJL-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.11
Rot. Bonds4

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

5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 673167) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID673167
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H19NO5/c1-9-11(7-13(21-9)16(2,3)4)14(18)17-8-10-5-6-12(22-10)15(19)20/h5-7H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGMODZQNTIJHNJL-UHFFFAOYSA-N
XLogP3.11
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-{[(2-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-2-carboxylic acid
CID 573328
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-[[[[5-(1,1-dimethylethyl)-2-methyl-3-furanyl]carbonyl]amino]methyl]-2-furancarboxylate
CID 596773
4-{[(2,5-Dimethyl-furan-3-carbonyl)-amino]-methyl}-5-methyl-furan-2-carboxylic acid
CID 844983
5-tert-Butyl-2-[[(2,5-dimethyl-furan-3-carbonyl)-amino]-methyl]-furan-3-carboxylic acid
CID 607227
4-[(5-Carboxy-furan-2-ylmethyl)-carbamoyl]-furan-3-carboxylic acid
CID 726996
5-[[(2,2-dimethyl-3H-1-benzofuran-6-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 138038136
8,8-dimethyl-4-oxo-4H,5H,6H,7H,8H-furo(3,2-c)azepine-2-carboxylic acid
CID 145874349
(3S*,4R*)-1-(2-{[(5-carboxy-2-furyl)methyl]amino}-2-oxoethyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70778556
N-[2-Cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2,5-dimethylfuran-3-carboxamide
CID 71781475

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 673167) is 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid is Cc1oc(C(C)(C)C)cc1C(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is GMODZQNTIJHNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9-11(7-13(21-9)16(2,3)4)14(18)17-8-10-5-6-12(22-10)15(19)20/h5-7H,8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 673167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).