5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate

C17H20NO5- — CID 3482324

IUPAC5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCc1cc(C(=O)NCc2oc(C(C)(C)C)cc2C(=O)[O-])c(C)o1
InChIInChI=1S/C17H21NO5/c1-9-6-11(10(2)22-9)15(19)18-8-13-12(16(20)21)7-14(23-13)17(3,4)5/h6-7H,8H2,1-5H3,(H,18,19)(H,20,21)/p-1
InChIKeyHVLURAZESJXFIW-UHFFFAOYSA-M
MW318.35 g/mol
LogP2.08
Rot. Bonds4

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

5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate (PubChem CID 3482324) has the molecular formula C17H20NO5- and a molecular weight of 318.35 g/mol. Its IUPAC name is 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Name5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
PubChem CID3482324
Molecular FormulaC17H20NO5-
Molecular Weight318.35 g/mol
Exact Mass318.13
IUPAC Name5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCc1cc(C(=O)NCc2oc(C(C)(C)C)cc2C(=O)[O-])c(C)o1
InChIInChI=1S/C17H21NO5/c1-9-6-11(10(2)22-9)15(19)18-8-13-12(16(20)21)7-14(23-13)17(3,4)5/h6-7H,8H2,1-5H3,(H,18,19)(H,20,21)/p-1
InChIKeyHVLURAZESJXFIW-UHFFFAOYSA-M
XLogP2.08
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 4226340
lithium 2,5-dimethylfuran-3-carboxylate
CID 58078185
N-(2-chloro-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 107156842
N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 106143435
N-(3-hydroxy-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 71689766
4-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 844983
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 71787269
2,5-dimethyl-N-prop-2-enylfuran-3-carboxamide
CID 60653753
N-(1-hydroxy-2-methylpropan-2-yl)-2,5-dimethylfuran-3-carboxamide
CID 43390484
N-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 26662426
2,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]furan-3-carboxamide
CID 32986981
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 52907034

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate (CID 3482324) is 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate is Cc1cc(C(=O)NCc2oc(C(C)(C)C)cc2C(=O)[O-])c(C)o1.
What is the InChIKey of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
The InChIKey is HVLURAZESJXFIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO5/c1-9-6-11(10(2)22-9)15(19)18-8-13-12(16(20)21)7-14(23-13)17(3,4)5/h6-7H,8H2,1-5H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate?
5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[(2,5-dimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 3482324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).