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

C34H40N2O6 — CID 10603185

IUPACethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)N(C)c2c(CC)cccc2CC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C34H40N2O6/c1-6-22-10-9-11-23(7-2)32(22)35(4)30(37)20-36-19-27(25-14-17-28-29(18-25)42-21-41-28)31(34(38)40-8-3)33(36)24-12-15-26(39-5)16-13-24/h9-18,27,31,33H,6-8,19-21H2,1-5H3/t27-,31-,33+/m1/s1
InChIKeyLTHFHVSXBAPLMT-FLIPHLSNSA-N
MW572.70 g/mol
LogP5.53
Rot. Bonds10

About 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

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 (PubChem CID 10603185) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID10603185
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Nameethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)N(C)c2c(CC)cccc2CC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C34H40N2O6/c1-6-22-10-9-11-23(7-2)32(22)35(4)30(37)20-36-19-27(25-14-17-28-29(18-25)42-21-41-28)31(34(38)40-8-3)33(36)24-12-15-26(39-5)16-13-24/h9-18,27,31,33H,6-8,19-21H2,1-5H3/t27-,31-,33+/m1/s1
InChIKeyLTHFHVSXBAPLMT-FLIPHLSNSA-N
XLogP5.53
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10698066
ethyl (2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 69423009
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)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10579075
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-(3,4-dimethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10744783
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
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-propylsulfanylethyl)pyrrolidine-3-carboxylate
CID 10648093
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 100950381
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)N(C)c2c(CC)cccc2CC)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is LTHFHVSXBAPLMT-FLIPHLSNSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-6-22-10-9-11-23(7-2)32(22)35(4)30(37)20-36-19-27(25-14-17-28-29(18-25)42-21-41-28)31(34(38)40-8-3)33(36)24-12-15-26(39-5)16-13-24/h9-18,27,31,33H,6-8,19-21H2,1-5H3/t27-,31-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.70 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10603185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).