[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C17H18N2O5 — CID 8741056

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C17H18N2O5/c1-11(17(22)19(2)7-3-6-18)24-16(21)8-12-10-23-15-9-13(20)4-5-14(12)15/h4-5,9-11,20H,3,7-8H2,1-2H3/t11-/m1/s1
InChIKeyVCTBBEOLZKICKJ-LLVKDONJSA-N
MW330.34 g/mol
LogP1.98
Rot. Bonds6

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8741056) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8741056
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C17H18N2O5/c1-11(17(22)19(2)7-3-6-18)24-16(21)8-12-10-23-15-9-13(20)4-5-14(12)15/h4-5,9-11,20H,3,7-8H2,1-2H3/t11-/m1/s1
InChIKeyVCTBBEOLZKICKJ-LLVKDONJSA-N
XLogP1.98
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415026
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414938
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741035
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741017
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958946
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807107
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740998
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741042
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741072
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740989
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741065

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8741056) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is VCTBBEOLZKICKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11(17(22)19(2)7-3-6-18)24-16(21)8-12-10-23-15-9-13(20)4-5-14(12)15/h4-5,9-11,20H,3,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 330.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8741056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).