1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

C17H21NO5 — CID 128984784

IUPAC1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3C[C@H](OC)C[C@H]3CO)coc2c1
InChIInChI=1S/C17H21NO5/c1-21-13-3-4-15-11(10-23-16(15)7-13)5-17(20)18-8-14(22-2)6-12(18)9-19/h3-4,7,10,12,14,19H,5-6,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyTYFMCKYTCKLNFO-GXTWGEPZSA-N
MW319.36 g/mol
LogP1.59
Rot. Bonds5

About 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (PubChem CID 128984784) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
PubChem CID128984784
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3C[C@H](OC)C[C@H]3CO)coc2c1
InChIInChI=1S/C17H21NO5/c1-21-13-3-4-15-11(10-23-16(15)7-13)5-17(20)18-8-14(22-2)6-12(18)9-19/h3-4,7,10,12,14,19H,5-6,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyTYFMCKYTCKLNFO-GXTWGEPZSA-N
XLogP1.59
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
CID 128985521
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487184
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487182
3-[(2R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidin-2-yl]propanoic acid
CID 97338925
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107505

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (CID 128984784) is 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is COc1ccc2c(CC(=O)N3C[C@H](OC)C[C@H]3CO)coc2c1.
What is the InChIKey of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The InChIKey is TYFMCKYTCKLNFO-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-13-3-4-15-11(10-23-16(15)7-13)5-17(20)18-8-14(22-2)6-12(18)9-19/h3-4,7,10,12,14,19H,5-6,8-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone has a molecular weight of 319.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 128984784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).