[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

C17H19NO4 — CID 9384720

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1ccoc1C
InChIInChI=1S/C17H19NO4/c1-10-6-5-7-11(2)15(10)18-16(19)13(4)22-17(20)14-8-9-21-12(14)3/h5-9,13H,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyILDUPARHHSXLIK-CYBMUJFWSA-N
MW301.34 g/mol
LogP3.39
Rot. Bonds4

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (PubChem CID 9384720) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
PubChem CID9384720
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1ccoc1C
InChIInChI=1S/C17H19NO4/c1-10-6-5-7-11(2)15(10)18-16(19)13(4)22-17(20)14-8-9-21-12(14)3/h5-9,13H,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyILDUPARHHSXLIK-CYBMUJFWSA-N
XLogP3.39
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384659
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 55385781
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968580
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 18197418
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 46822727
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 7663588
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (CID 9384720) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)c1ccoc1C.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The InChIKey is ILDUPARHHSXLIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-6-5-7-11(2)15(10)18-16(19)13(4)22-17(20)14-8-9-21-12(14)3/h5-9,13H,1-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 9384720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).