[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C18H21NO4 — CID 7617827

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)NC3CC3)coc2c1C
InChIInChI=1S/C18H21NO4/c1-10-4-7-15-13(9-22-17(15)11(10)2)8-16(20)23-12(3)18(21)19-14-5-6-14/h4,7,9,12,14H,5-6,8H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyJOYKDILBKGXASY-LBPRGKRZSA-N
MW315.37 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617827) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617827
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)NC3CC3)coc2c1C
InChIInChI=1S/C18H21NO4/c1-10-4-7-15-13(9-22-17(15)11(10)2)8-16(20)23-12(3)18(21)19-14-5-6-14/h4,7,9,12,14H,5-6,8H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyJOYKDILBKGXASY-LBPRGKRZSA-N
XLogP2.80
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617686
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(4-hydroxycyclohexyl)acetamide
CID 78767344
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984198
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617852
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 17466272
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251900
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737660
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617694
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023293
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617953
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617827) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@@H](C)C(=O)NC3CC3)coc2c1C.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is JOYKDILBKGXASY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-4-7-15-13(9-22-17(15)11(10)2)8-16(20)23-12(3)18(21)19-14-5-6-14/h4,7,9,12,14H,5-6,8H2,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 315.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).