1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid

C21H22N2O5 — CID 119904237

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1
InChIInChI=1S/C21H22N2O5/c24-20(22-11-14-6-7-17-18(10-14)28-13-27-17)19(15-4-2-1-3-5-15)23-9-8-16(12-23)21(25)26/h1-7,10,16,19H,8-9,11-13H2,(H,22,24)(H,25,26)
InChIKeyLPVIYWNKTFJUMC-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.18
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904237) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904237
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1
InChIInChI=1S/C21H22N2O5/c24-20(22-11-14-6-7-17-18(10-14)28-13-27-17)19(15-4-2-1-3-5-15)23-9-8-16(12-23)21(25)26/h1-7,10,16,19H,8-9,11-13H2,(H,22,24)(H,25,26)
InChIKeyLPVIYWNKTFJUMC-UHFFFAOYSA-N
XLogP2.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,6-dimethylmorpholin-4-yl)-2-phenylacetamide
CID 86977722
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide;hydrochloride
CID 120773565
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 8995848
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropyl-2-phenylacetamide
CID 18097364
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid (CID 119904237) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LPVIYWNKTFJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-20(22-11-14-6-7-17-18(10-14)28-13-27-17)19(15-4-2-1-3-5-15)23-9-8-16(12-23)21(25)26/h1-7,10,16,19H,8-9,11-13H2,(H,22,24)(H,25,26).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).