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

C19H21N3O4 — CID 135101993

IUPAC3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1C[C@@H](Cc3cnccn3)[C@H](O)C1)C(=O)CCC2
InChIInChI=1S/C19H21N3O4/c1-11-17(18-14(23)3-2-4-16(18)26-11)19(25)22-9-12(15(24)10-22)7-13-8-20-5-6-21-13/h5-6,8,12,15,24H,2-4,7,9-10H2,1H3/t12-,15-/m1/s1
InChIKeyHYCQBLFPZYIQMI-IUODEOHRSA-N
MW355.39 g/mol
LogP1.57
Rot. Bonds3

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

3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 135101993) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID135101993
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1C[C@@H](Cc3cnccn3)[C@H](O)C1)C(=O)CCC2
InChIInChI=1S/C19H21N3O4/c1-11-17(18-14(23)3-2-4-16(18)26-11)19(25)22-9-12(15(24)10-22)7-13-8-20-5-6-21-13/h5-6,8,12,15,24H,2-4,7,9-10H2,1H3/t12-,15-/m1/s1
InChIKeyHYCQBLFPZYIQMI-IUODEOHRSA-N
XLogP1.57
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 135101993) is 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C(=O)N1C[C@@H](Cc3cnccn3)[C@H](O)C1)C(=O)CCC2.
What is the InChIKey of 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is HYCQBLFPZYIQMI-IUODEOHRSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11-17(18-14(23)3-2-4-16(18)26-11)19(25)22-9-12(15(24)10-22)7-13-8-20-5-6-21-13/h5-6,8,12,15,24H,2-4,7,9-10H2,1H3/t12-,15-/m1/s1.
What are the key properties of 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 355.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 135101993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).