[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

C22H21NO7 — CID 7901991

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C22H21NO7/c1-13(22(25)23-10-14-3-6-18-20(7-14)29-12-28-18)30-21(24)8-15-11-27-19-9-16(26-2)4-5-17(15)19/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyULBYCANEBWKVFR-ZDUSSCGKSA-N
MW411.41 g/mol
LogP2.96
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 7901991) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID7901991
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C22H21NO7/c1-13(22(25)23-10-14-3-6-18-20(7-14)29-12-28-18)30-21(24)8-15-11-27-19-9-16(26-2)4-5-17(15)19/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyULBYCANEBWKVFR-ZDUSSCGKSA-N
XLogP2.96
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 42972233
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea
CID 24637418
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902035
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788157
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741017
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667251
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414938
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 7901991) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)coc2c1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is ULBYCANEBWKVFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13(22(25)23-10-14-3-6-18-20(7-14)29-12-28-18)30-21(24)8-15-11-27-19-9-16(26-2)4-5-17(15)19/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 411.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7901991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).