ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate

C19H26BrNO4 — CID 22322720

IUPACethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
SMILESCCCC1C(C(=O)OCC)C(c2ccc3c(c2)OCO3)CN1CCBr
InChIInChI=1S/C19H26BrNO4/c1-3-5-15-18(19(22)23-4-2)14(11-21(15)9-8-20)13-6-7-16-17(10-13)25-12-24-16/h6-7,10,14-15,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyVIFVSEKWIBTIEG-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.56
Rot. Bonds7

About ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate

ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate (PubChem CID 22322720) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
PubChem CID22322720
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
SMILESCCCC1C(C(=O)OCC)C(c2ccc3c(c2)OCO3)CN1CCBr
InChIInChI=1S/C19H26BrNO4/c1-3-5-15-18(19(22)23-4-2)14(11-21(15)9-8-20)13-6-7-16-17(10-13)25-12-24-16/h6-7,10,14-15,18H,3-5,8-9,11-12H2,1-2H3
InChIKeyVIFVSEKWIBTIEG-UHFFFAOYSA-N
XLogP3.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-pentylpyrrolidine-3-carboxylate
CID 22322982
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
CID 10648093
methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 22322701
4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 22612929
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylsulfanylethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10790031
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10603185
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 91350640
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 10769696
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10698066
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10815062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate (CID 22322720) is ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate is CCCC1C(C(=O)OCC)C(c2ccc3c(c2)OCO3)CN1CCBr.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate?
The InChIKey is VIFVSEKWIBTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-3-5-15-18(19(22)23-4-2)14(11-21(15)9-8-20)13-6-7-16-17(10-13)25-12-24-16/h6-7,10,14-15,18H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate?
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate is sourced from PubChem (CID 22322720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).