[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C21H21NO5 — CID 7292197

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C21H21NO5/c1-13-17-6-4-5-7-18(17)27-19(13)21(24)26-14(2)20(23)22-12-15-8-10-16(25-3)11-9-15/h4-11,14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyCLEVBDWXFFHMES-AWEZNQCLSA-N
MW367.40 g/mol
LogP3.61
Rot. Bonds6

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7292197) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7292197
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C21H21NO5/c1-13-17-6-4-5-7-18(17)27-19(13)21(24)26-14(2)20(23)22-12-15-8-10-16(25-3)11-9-15/h4-11,14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyCLEVBDWXFFHMES-AWEZNQCLSA-N
XLogP3.61
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739063
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193774
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 8014119
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960975

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 7292197) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is CLEVBDWXFFHMES-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-17-6-4-5-7-18(17)27-19(13)21(24)26-14(2)20(23)22-12-15-8-10-16(25-3)11-9-15/h4-11,14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7292197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).