ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane

C24H31NO5 — CID 142121307

IUPACethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
SMILESCCC.CCOC(=O)C1C(c2ccc3c(c2)OCO3)CNC1c1ccc(OC)cc1
InChIInChI=1S/C21H23NO5.C3H8/c1-3-25-21(23)19-16(14-6-9-17-18(10-14)27-12-26-17)11-22-20(19)13-4-7-15(24-2)8-5-13;1-3-2/h4-10,16,19-20,22H,3,11-12H2,1-2H3;3H2,1-2H3
InChIKeyPWONYMJGJAEOPE-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.45
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane

ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane (PubChem CID 142121307) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
PubChem CID142121307
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
SMILESCCC.CCOC(=O)C1C(c2ccc3c(c2)OCO3)CNC1c1ccc(OC)cc1
InChIInChI=1S/C21H23NO5.C3H8/c1-3-25-21(23)19-16(14-6-9-17-18(10-14)27-12-26-17)11-22-20(19)13-4-7-15(24-2)8-5-13;1-3-2/h4-10,16,19-20,22H,3,11-12H2,1-2H3;3H2,1-2H3
InChIKeyPWONYMJGJAEOPE-UHFFFAOYSA-N
XLogP4.45
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylate
CID 10620472
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylsulfanylethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10790031
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]pyrrolidine-3-carboxylate
CID 10546391
ethyl (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(oxolan-2-yl)ethyl]pyrrolidine-3-carboxylate
CID 10594744
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
CID 10648093
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 (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10815062
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxylate
CID 10766633
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10744783
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10579075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane (CID 142121307) is ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane is CCC.CCOC(=O)C1C(c2ccc3c(c2)OCO3)CNC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?
The InChIKey is PWONYMJGJAEOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.C3H8/c1-3-25-21(23)19-16(14-6-9-17-18(10-14)27-12-26-17)11-22-20(19)13-4-7-15(24-2)8-5-13;1-3-2/h4-10,16,19-20,22H,3,11-12H2,1-2H3;3H2,1-2H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane?
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane has a molecular weight of 413.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane is sourced from PubChem (CID 142121307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).