(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H22N2O4 — CID 94777050

IUPAC(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](CNC(=O)[C@@H]1COc2ccccc2O1)CN1CCCC1=O
InChIInChI=1S/C17H22N2O4/c1-12(10-19-8-4-7-16(19)20)9-18-17(21)15-11-22-13-5-2-3-6-14(13)23-15/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,18,21)/t12-,15-/m0/s1
InChIKeyCOVLAEZFNRAKLR-WFASDCNBSA-N
MW318.37 g/mol
LogP1.20
Rot. Bonds5

About (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94777050) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94777050
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](CNC(=O)[C@@H]1COc2ccccc2O1)CN1CCCC1=O
InChIInChI=1S/C17H22N2O4/c1-12(10-19-8-4-7-16(19)20)9-18-17(21)15-11-22-13-5-2-3-6-14(13)23-15/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,18,21)/t12-,15-/m0/s1
InChIKeyCOVLAEZFNRAKLR-WFASDCNBSA-N
XLogP1.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
CID 103153088
N-(3-ethyl-2-morpholin-4-ylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134053091
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
(3S)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30523490
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94777050) is (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H](CNC(=O)[C@@H]1COc2ccccc2O1)CN1CCCC1=O.
What is the InChIKey of (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is COVLAEZFNRAKLR-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(10-19-8-4-7-16(19)20)9-18-17(21)15-11-22-13-5-2-3-6-14(13)23-15/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,18,21)/t12-,15-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94777050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).