1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone

C20H27NO4 — CID 128985521

IUPAC1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1
InChIInChI=1S/C20H27NO4/c1-12(2)17-8-18-14(11-25-19(18)5-13(17)3)6-20(23)21-9-16(24-4)7-15(21)10-22/h5,8,11-12,15-16,22H,6-7,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyAILXUYULCPPQRV-HOTGVXAUSA-N
MW345.44 g/mol
LogP3.02
Rot. Bonds5

About 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone

1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone (PubChem CID 128985521) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
PubChem CID128985521
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1
InChIInChI=1S/C20H27NO4/c1-12(2)17-8-18-14(11-25-19(18)5-13(17)3)6-20(23)21-9-16(24-4)7-15(21)10-22/h5,8,11-12,15-16,22H,6-7,9-10H2,1-4H3/t15-,16-/m0/s1
InChIKeyAILXUYULCPPQRV-HOTGVXAUSA-N
XLogP3.02
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone (CID 128985521) is 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone is CO[C@H]1C[C@@H](CO)N(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1.
What is the InChIKey of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
The InChIKey is AILXUYULCPPQRV-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H27NO4/c1-12(2)17-8-18-14(11-25-19(18)5-13(17)3)6-20(23)21-9-16(24-4)7-15(21)10-22/h5,8,11-12,15-16,22H,6-7,9-10H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone?
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone has a molecular weight of 345.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 128985521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).