(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate

C19H21NO5 — CID 17477041

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)C(C)(C)C)c1NC(=O)c1ccco1
InChIInChI=1S/C19H21NO5/c1-12-7-5-8-13(18(23)25-11-15(21)19(2,3)4)16(12)20-17(22)14-9-6-10-24-14/h5-10H,11H2,1-4H3,(H,20,22)
InChIKeyKDUWJHQQVMEFEG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.61
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate

(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate (PubChem CID 17477041) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate
PubChem CID17477041
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)C(C)(C)C)c1NC(=O)c1ccco1
InChIInChI=1S/C19H21NO5/c1-12-7-5-8-13(18(23)25-11-15(21)19(2,3)4)16(12)20-17(22)14-9-6-10-24-14/h5-10H,11H2,1-4H3,(H,20,22)
InChIKeyKDUWJHQQVMEFEG-UHFFFAOYSA-N
XLogP3.61
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
CID 18141468
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
CID 18206151
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2627097
methyl 2-[[2-[2-(furan-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 2601270
N-[6-(2-ethyl-6-methylanilino)pyridazin-3-yl]furan-2-carboxamide
CID 113046884
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 7535615
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440307
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2652525
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
[2-(1-adamantyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440293
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-methoxybenzoate
CID 7811362

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate (CID 17477041) is (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)C(C)(C)C)c1NC(=O)c1ccco1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate?
The InChIKey is KDUWJHQQVMEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-7-5-8-13(18(23)25-11-15(21)19(2,3)4)16(12)20-17(22)14-9-6-10-24-14/h5-10H,11H2,1-4H3,(H,20,22).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate?
(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate is sourced from PubChem (CID 17477041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).