[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C17H23NO3 — CID 7033462

IUPAC[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)[C@@H](C)CN(C)C)oc2ccccc12
InChIInChI=1S/C17H23NO3/c1-11(10-18(4)5)13(3)20-17(19)16-12(2)14-8-6-7-9-15(14)21-16/h6-9,11,13H,10H2,1-5H3/t11-,13+/m0/s1
InChIKeyRJPLRBLTTQHUCK-WCQYABFASA-N
MW289.37 g/mol
LogP3.48
Rot. Bonds5

About [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7033462) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7033462
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)[C@@H](C)CN(C)C)oc2ccccc12
InChIInChI=1S/C17H23NO3/c1-11(10-18(4)5)13(3)20-17(19)16-12(2)14-8-6-7-9-15(14)21-16/h6-9,11,13H,10H2,1-5H3/t11-,13+/m0/s1
InChIKeyRJPLRBLTTQHUCK-WCQYABFASA-N
XLogP3.48
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 3095519
trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
CID 7453067
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2635258
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 7033462) is [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)[C@@H](C)CN(C)C)oc2ccccc12.
What is the InChIKey of [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is RJPLRBLTTQHUCK-WCQYABFASA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(10-18(4)5)13(3)20-17(19)16-12(2)14-8-6-7-9-15(14)21-16/h6-9,11,13H,10H2,1-5H3/t11-,13+/m0/s1.
What are the key properties of [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).