3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C20H30N2O5 — CID 70744731

IUPAC3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2c(C)oc3c2C(=O)CCC3)C[C@@H]1CO
InChIInChI=1S/C20H30N2O5/c1-13-18(19-16(24)5-4-6-17(19)27-13)20(25)22-10-14(15(11-22)12-23)9-21(2)7-8-26-3/h14-15,23H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyGGPWIQOONGGQHL-HUUCEWRRSA-N
MW378.47 g/mol
LogP1.37
Rot. Bonds7

About 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 70744731) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID70744731
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2c(C)oc3c2C(=O)CCC3)C[C@@H]1CO
InChIInChI=1S/C20H30N2O5/c1-13-18(19-16(24)5-4-6-17(19)27-13)20(25)22-10-14(15(11-22)12-23)9-21(2)7-8-26-3/h14-15,23H,4-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyGGPWIQOONGGQHL-HUUCEWRRSA-N
XLogP1.37
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 70744731) is 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is COCCN(C)C[C@@H]1CN(C(=O)c2c(C)oc3c2C(=O)CCC3)C[C@@H]1CO.
What is the InChIKey of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is GGPWIQOONGGQHL-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-13-18(19-16(24)5-4-6-17(19)27-13)20(25)22-10-14(15(11-22)12-23)9-21(2)7-8-26-3/h14-15,23H,4-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 378.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 70744731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).