(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C20H20N2O5 — CID 70771392

IUPAC(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)N1C[C@@H](C(=O)O)[C@H](c3ccccn3)C1)C(=O)CCC2
InChIInChI=1S/C20H20N2O5/c1-11-17(18-15(23)6-4-7-16(18)27-11)19(24)22-9-12(13(10-22)20(25)26)14-5-2-3-8-21-14/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3,(H,25,26)/t12-,13-/m1/s1
InChIKeyILMYZCUTNYCBPH-CHWSQXEVSA-N
MW368.39 g/mol
LogP2.44
Rot. Bonds3

About (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 70771392) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID70771392
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)N1C[C@@H](C(=O)O)[C@H](c3ccccn3)C1)C(=O)CCC2
InChIInChI=1S/C20H20N2O5/c1-11-17(18-15(23)6-4-7-16(18)27-11)19(24)22-9-12(13(10-22)20(25)26)14-5-2-3-8-21-14/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3,(H,25,26)/t12-,13-/m1/s1
InChIKeyILMYZCUTNYCBPH-CHWSQXEVSA-N
XLogP2.44
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 70771392) is (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is Cc1oc2c(c1C(=O)N1C[C@@H](C(=O)O)[C@H](c3ccccn3)C1)C(=O)CCC2.
What is the InChIKey of (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ILMYZCUTNYCBPH-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-11-17(18-15(23)6-4-7-16(18)27-11)19(24)22-9-12(13(10-22)20(25)26)14-5-2-3-8-21-14/h2-3,5,8,12-13H,4,6-7,9-10H2,1H3,(H,25,26)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70771392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).