[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C24H24N2O5 — CID 7274980

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H24N2O5/c1-15-4-5-16(2)26(15)20-9-7-19(8-10-20)24(28)31-17(3)23(27)25-13-18-6-11-21-22(12-18)30-14-29-21/h4-12,17H,13-14H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyZXPMWAQKQFGHOE-QGZVFWFLSA-N
MW420.47 g/mol
LogP3.68
Rot. Bonds6

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7274980) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7274980
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H24N2O5/c1-15-4-5-16(2)26(15)20-9-7-19(8-10-20)24(28)31-17(3)23(27)25-13-18-6-11-21-22(12-18)30-14-29-21/h4-12,17H,13-14H2,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyZXPMWAQKQFGHOE-QGZVFWFLSA-N
XLogP3.68
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate 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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 9114355

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7274980) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is ZXPMWAQKQFGHOE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-15-4-5-16(2)26(15)20-9-7-19(8-10-20)24(28)31-17(3)23(27)25-13-18-6-11-21-22(12-18)30-14-29-21/h4-12,17H,13-14H2,1-3H3,(H,25,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 420.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7274980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).