3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C17H23NO4 — CID 97152058

IUPAC3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CC(C)(C)[C@@](C)(O)C1)C(=O)CCC2
InChIInChI=1S/C17H23NO4/c1-10-13(14-11(19)6-5-7-12(14)22-10)15(20)18-8-16(2,3)17(4,21)9-18/h21H,5-9H2,1-4H3/t17-/m0/s1
InChIKeyLSURVDJUVLGVKH-KRWDZBQOSA-N
MW305.37 g/mol
LogP2.34
Rot. Bonds1

About 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 97152058) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID97152058
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CC(C)(C)[C@@](C)(O)C1)C(=O)CCC2
InChIInChI=1S/C17H23NO4/c1-10-13(14-11(19)6-5-7-12(14)22-10)15(20)18-8-16(2,3)17(4,21)9-18/h21H,5-9H2,1-4H3/t17-/m0/s1
InChIKeyLSURVDJUVLGVKH-KRWDZBQOSA-N
XLogP2.34
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 97152058) is 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C(=O)N1CC(C)(C)[C@@](C)(O)C1)C(=O)CCC2.
What is the InChIKey of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is LSURVDJUVLGVKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10-13(14-11(19)6-5-7-12(14)22-10)15(20)18-8-16(2,3)17(4,21)9-18/h21H,5-9H2,1-4H3/t17-/m0/s1.
What are the key properties of 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 305.37 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 97152058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).