ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C28H34N2O6 — CID 10815062

IUPACethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)NC2CCCC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H34N2O6/c1-3-34-28(32)26-22(19-10-13-23-24(14-19)36-17-35-23)15-30(16-25(31)29-20-6-4-5-7-20)27(26)18-8-11-21(33-2)12-9-18/h8-14,20,22,26-27H,3-7,15-17H2,1-2H3,(H,29,31)/t22-,26-,27+/m1/s1
InChIKeyAFEIMPZDYORTMA-XCRWMPKNSA-N
MW494.59 g/mol
LogP3.80
Rot. Bonds8

About ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 10815062) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID10815062
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Nameethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)NC2CCCC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C28H34N2O6/c1-3-34-28(32)26-22(19-10-13-23-24(14-19)36-17-35-23)15-30(16-25(31)29-20-6-4-5-7-20)27(26)18-8-11-21(33-2)12-9-18/h8-14,20,22,26-27H,3-7,15-17H2,1-2H3,(H,29,31)/t22-,26-,27+/m1/s1
InChIKeyAFEIMPZDYORTMA-XCRWMPKNSA-N
XLogP3.80
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10603185
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CID 10790031
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-(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
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872138

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 10815062) is ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-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-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)CN(CC(=O)NC2CCCC2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is AFEIMPZDYORTMA-XCRWMPKNSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-34-28(32)26-22(19-10-13-23-24(14-19)36-17-35-23)15-30(16-25(31)29-20-6-4-5-7-20)27(26)18-8-11-21(33-2)12-9-18/h8-14,20,22,26-27H,3-7,15-17H2,1-2H3,(H,29,31)/t22-,26-,27+/m1/s1.
What are the key properties of ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.80, 8 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-(cyclopentylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 10815062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).