(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 92508290) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID	92508290
Molecular Formula	C21H29N3O6
Molecular Weight	419.48 g/mol
Exact Mass	419.21
IUPAC Name	(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILES	COCCNC(=O)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(C)C
InChI	InChI=1S/C21H29N3O6/c1-13(2)19(21(27)22-6-7-28-3)23-20(26)14-10-18(25)24(12-14)15-4-5-16-17(11-15)30-9-8-29-16/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,22,27)(H,23,26)/t14-,19+/m0/s1
InChIKey	AXJDHMBKILOISI-IFXJQAMLSA-N
XLogP	0.71
TPSA	106.20 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 92508290) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide is COCCNC(=O)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(C)C.

What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is AXJDHMBKILOISI-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-13(2)19(21(27)22-6-7-28-3)23-20(26)14-10-18(25)24(12-14)15-4-5-16-17(11-15)30-9-8-29-16/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,22,27)(H,23,26)/t14-,19+/m0/s1.

What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 92508290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).