2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride

C78H108BrClN6O26 — CID 159708585

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride
SMILESBrCc1ccccc1.C1CCOC1.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.COC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cl.O=C1CN[C@H](C(=O)OCc2ccccc2)C1.OCCO
InChIInChI=1S/C19H24N2O6.C17H21NO5.C12H13NO3.C10H15NO5.C7H7Br.C7H13NO4.C4H8O.C2H6O2.ClH/c1-12(2)16(20-19(25)26-3)17(23)21-10-14(22)9-15(21)18(24)27-11-13-7-5-4-6-8-13;1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12;14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;8-6-7-4-2-1-3-5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-2-4-5-3-1;3-1-2-4;/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,25);4-8,14H,9-11H2,1-3H3;1-5,11,13H,6-8H2;7H,4-5H2,1-3H3,(H,13,14);1-5H,6H2;4-5H,1-3H3,(H,8,11)(H,9,10);1-4H2;3-4H,1-2H2;1H/t15-,16-;14-;11-;7-;;5-;;;/m0000.0.../s1
InChIKeyTYQYOUQEVKUGCI-ODMWWOAYSA-N
MW1661.09 g/mol
LogP8.12
Rot. Bonds18

About 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride

2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride (PubChem CID 159708585) has the molecular formula C78H108BrClN6O26 and a molecular weight of 1661.09 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride
PubChem CID159708585
Molecular FormulaC78H108BrClN6O26
Molecular Weight1661.09 g/mol
Exact Mass1658.62
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride
SMILESBrCc1ccccc1.C1CCOC1.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.COC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cl.O=C1CN[C@H](C(=O)OCc2ccccc2)C1.OCCO
InChIInChI=1S/C19H24N2O6.C17H21NO5.C12H13NO3.C10H15NO5.C7H7Br.C7H13NO4.C4H8O.C2H6O2.ClH/c1-12(2)16(20-19(25)26-3)17(23)21-10-14(22)9-15(21)18(24)27-11-13-7-5-4-6-8-13;1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12;14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;8-6-7-4-2-1-3-5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-2-4-5-3-1;3-1-2-4;/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,25);4-8,14H,9-11H2,1-3H3;1-5,11,13H,6-8H2;7H,4-5H2,1-3H3,(H,13,14);1-5H,6H2;4-5H,1-3H3,(H,8,11)(H,9,10);1-4H2;3-4H,1-2H2;1H/t15-,16-;14-;11-;7-;;5-;;;/m0000.0.../s1
InChIKeyTYQYOUQEVKUGCI-ODMWWOAYSA-N
XLogP8.12
TPSA439.55 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.09
LogP ≤ 58.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
benzyl (1S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate
CID 138626341
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride (CID 159708585) is 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride is BrCc1ccccc1.C1CCOC1.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.COC(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cl.O=C1CN[C@H](C(=O)OCc2ccccc2)C1.OCCO.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride?
The InChIKey is TYQYOUQEVKUGCI-ODMWWOAYSA-N. The full InChI is InChI=1S/C19H24N2O6.C17H21NO5.C12H13NO3.C10H15NO5.C7H7Br.C7H13NO4.C4H8O.C2H6O2.ClH/c1-12(2)16(20-19(25)26-3)17(23)21-10-14(22)9-15(21)18(24)27-11-13-7-5-4-6-8-13;1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12;14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;8-6-7-4-2-1-3-5-7;1-4(2)5(6(9)10)8-7(11)12-3;1-2-4-5-3-1;3-1-2-4;/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,25);4-8,14H,9-11H2,1-3H3;1-5,11,13H,6-8H2;7H,4-5H2,1-3H3,(H,13,14);1-5H,6H2;4-5H,1-3H3,(H,8,11)(H,9,10);1-4H2;3-4H,1-2H2;1H/t15-,16-;14-;11-;7-;;5-;;;/m0000.0.../s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride?
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride has a molecular weight of 1661.09 g/mol, XLogP of 8.12, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate;benzyl (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylate;benzyl (2S)-4-oxopyrrolidine-2-carboxylate;bromomethylbenzene;ethane-1,2-diol;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid;oxolane;hydrochloride is sourced from PubChem (CID 159708585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).