methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate

C20H28BrNO4 — CID 22322982

IUPACmethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate
SMILESCCCCCC1C(C(=O)OC)C(c2ccc3c(c2)OCO3)CN1CCBr
InChIInChI=1S/C20H28BrNO4/c1-3-4-5-6-16-19(20(23)24-2)15(12-22(16)10-9-21)14-7-8-17-18(11-14)26-13-25-17/h7-8,11,15-16,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyVERIMWCCUXXXEI-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.95
Rot. Bonds8

About methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate

methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate (PubChem CID 22322982) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate
PubChem CID22322982
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Namemethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate
SMILESCCCCCC1C(C(=O)OC)C(c2ccc3c(c2)OCO3)CN1CCBr
InChIInChI=1S/C20H28BrNO4/c1-3-4-5-6-16-19(20(23)24-2)15(12-22(16)10-9-21)14-7-8-17-18(11-14)26-13-25-17/h7-8,11,15-16,19H,3-6,9-10,12-13H2,1-2H3
InChIKeyVERIMWCCUXXXEI-UHFFFAOYSA-N
XLogP3.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 22322701
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 91350640
4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 22322694
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 22612929
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 10769696
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
CID 10648093

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate (CID 22322982) is methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate is CCCCCC1C(C(=O)OC)C(c2ccc3c(c2)OCO3)CN1CCBr.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate?
The InChIKey is VERIMWCCUXXXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-3-4-5-6-16-19(20(23)24-2)15(12-22(16)10-9-21)14-7-8-17-18(11-14)26-13-25-17/h7-8,11,15-16,19H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate?
methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate has a molecular weight of 426.35 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate is sourced from PubChem (CID 22322982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).