tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

C57H86N4O14 — CID 160717032

IUPACtert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)O.COc1ccc(CCC(=O)C[C@H]2CCCN2)cc1OC.COc1ccc(CCC(=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)cc1OC.COc1ccc(CN)cc1OC
InChIInChI=1S/C21H31NO5.C16H23NO3.C11H19NO4.C9H13NO2/c1-21(2,3)27-20(24)22-12-6-7-16(22)14-17(23)10-8-15-9-11-18(25-4)19(13-15)26-5;1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)11-13-4-3-9-17-13;1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14;1-11-8-4-3-7(6-10)5-9(8)12-2/h9,11,13,16H,6-8,10,12,14H2,1-5H3;6,8,10,13,17H,3-5,7,9,11H2,1-2H3;8H,4-7H2,1-3H3,(H,13,14);3-5H,6,10H2,1-2H3/t16-;13-;8-;/m111./s1
InChIKeyRSPKTGSOQAVSNQ-YTGYABLISA-N
MW1051.33 g/mol
LogP9.37
Rot. Bonds19

About tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 160717032) has the molecular formula C57H86N4O14 and a molecular weight of 1051.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID160717032
Molecular FormulaC57H86N4O14
Molecular Weight1051.33 g/mol
Exact Mass1050.61
IUPAC Nametert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)O.COc1ccc(CCC(=O)C[C@H]2CCCN2)cc1OC.COc1ccc(CCC(=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)cc1OC.COc1ccc(CN)cc1OC
InChIInChI=1S/C21H31NO5.C16H23NO3.C11H19NO4.C9H13NO2/c1-21(2,3)27-20(24)22-12-6-7-16(22)14-17(23)10-8-15-9-11-18(25-4)19(13-15)26-5;1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)11-13-4-3-9-17-13;1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14;1-11-8-4-3-7(6-10)5-9(8)12-2/h9,11,13,16H,6-8,10,12,14H2,1-5H3;6,8,10,13,17H,3-5,7,9,11H2,1-2H3;8H,4-7H2,1-3H3,(H,13,14);3-5H,6,10H2,1-2H3/t16-;13-;8-;/m111./s1
InChIKeyRSPKTGSOQAVSNQ-YTGYABLISA-N
XLogP9.37
TPSA223.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.33
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid with MolForge

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(R)-1-phenylethanamine (2R,3R,4S)-4-(benzo[d][1,3]dioxol-5-yl)-1-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 78358232
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-[(1-phenyl-propylcarbamoyl)-methyl]-pyrrolidine-3-carboxylic acid; TFA
CID 10625694
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-[(1-phenyl-butylcarbamoyl)-methyl]-pyrrolidine-3-carboxylic acid; TFA
CID 10697520
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2-ethyl-1-phenyl-butylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid; TFA
CID 10698065
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-[(1-phenyl-pentylcarbamoyl)-methyl]-pyrrolidine-3-carboxylic acid; TFA
CID 10768903
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-[(3-methyl-1-phenyl-butylcarbamoyl)-methyl]-pyrrolidine-3-carboxylic acid; TFA
CID 10768904
4-(1,3-Benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322464
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53979713
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53979714
(3S)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225551
3-(Benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 160717032) is tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)O.COc1ccc(CCC(=O)C[C@H]2CCCN2)cc1OC.COc1ccc(CCC(=O)C[C@H]2CCCN2C(=O)OC(C)(C)C)cc1OC.COc1ccc(CN)cc1OC.
What is the InChIKey of tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is RSPKTGSOQAVSNQ-YTGYABLISA-N. The full InChI is InChI=1S/C21H31NO5.C16H23NO3.C11H19NO4.C9H13NO2/c1-21(2,3)27-20(24)22-12-6-7-16(22)14-17(23)10-8-15-9-11-18(25-4)19(13-15)26-5;1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)11-13-4-3-9-17-13;1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14;1-11-8-4-3-7(6-10)5-9(8)12-2/h9,11,13,16H,6-8,10,12,14H2,1-5H3;6,8,10,13,17H,3-5,7,9,11H2,1-2H3;8H,4-7H2,1-3H3,(H,13,14);3-5H,6,10H2,1-2H3/t16-;13-;8-;/m111./s1.
What are the key properties of tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 1051.33 g/mol, XLogP of 9.37, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-(3,4-dimethoxyphenyl)-2-oxobutyl]pyrrolidine-1-carboxylate;(3,4-dimethoxyphenyl)methanamine;4-(3,4-dimethoxyphenyl)-1-[(2R)-pyrrolidin-2-yl]butan-2-one;2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 160717032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).