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

C33H37FN2O6 — CID 10579075

IUPACethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)Nc2c(CC)cc(F)cc2CC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H37FN2O6/c1-5-20-14-24(34)15-21(6-2)31(20)35-29(37)18-36-17-26(23-10-13-27-28(16-23)42-19-41-27)30(33(38)40-7-3)32(36)22-8-11-25(39-4)12-9-22/h8-16,26,30,32H,5-7,17-19H2,1-4H3,(H,35,37)/t26-,30-,32+/m1/s1
InChIKeyKEYCSHZSIINAFQ-FUKIBTTHSA-N
MW576.67 g/mol
LogP5.65
Rot. Bonds10

About 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

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 (PubChem CID 10579075) has the molecular formula C33H37FN2O6 and a molecular weight of 576.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID10579075
Molecular FormulaC33H37FN2O6
Molecular Weight576.67 g/mol
Exact Mass576.26
IUPAC Nameethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)Nc2c(CC)cc(F)cc2CC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H37FN2O6/c1-5-20-14-24(34)15-21(6-2)31(20)35-29(37)18-36-17-26(23-10-13-27-28(16-23)42-19-41-27)30(33(38)40-7-3)32(36)22-8-11-25(39-4)12-9-22/h8-16,26,30,32H,5-7,17-19H2,1-4H3,(H,35,37)/t26-,30-,32+/m1/s1
InChIKeyKEYCSHZSIINAFQ-FUKIBTTHSA-N
XLogP5.65
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-2-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 54397119
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10815062
(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
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
(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-3,4,5-trifluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54065895
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
(2R,4S)-1-[2-(2,6-diethyl-4-fluoroanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrrolidine-3-carboxylic acid
CID 54198444
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylsulfanylethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10790031
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
[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
CID 70102150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)Nc2c(CC)cc(F)cc2CC)[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-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is KEYCSHZSIINAFQ-FUKIBTTHSA-N. The full InChI is InChI=1S/C33H37FN2O6/c1-5-20-14-24(34)15-21(6-2)31(20)35-29(37)18-36-17-26(23-10-13-27-28(16-23)42-19-41-27)30(33(38)40-7-3)32(36)22-8-11-25(39-4)12-9-22/h8-16,26,30,32H,5-7,17-19H2,1-4H3,(H,35,37)/t26-,30-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.67 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 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-4-fluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 10579075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).