1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol

C67H111N15O25 — CID 159051703

IUPAC1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol
SMILESCC(C)(C)OC(=O)N1CC(N)C(N)C1.CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])C(N=[N+]=[N-])C1.CC(C)(C)OC(=O)N1CC(O)C(O)C1.CC1CN(C(=O)OC(C)(C)C)CC1O.O=C(O)C(O)C(O)C(=O)O.O=C1C(O)C(O)C(=O)N1Cc1ccccc1.OC1CN(Cc2ccccc2)CC1O.OC1CNCC1O
InChIInChI=1S/C11H11NO4.C11H15NO2.C10H19NO3.C9H15N7O2.C9H19N3O2.C9H17NO4.C4H9NO2.C4H6O6/c13-8-9(14)11(16)12(10(8)15)6-7-4-2-1-3-5-7;13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9;1-7-5-11(6-8(7)12)9(13)14-10(2,3)4;1-9(2,3)18-8(17)16-4-6(12-14-10)7(5-16)13-15-11;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;1-9(2,3)14-8(13)10-4-6(11)7(12)5-10;6-3-1-5-2-4(3)7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9,13-14H,6H2;1-5,10-11,13-14H,6-8H2;7-8,12H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,4-5,10-11H2,1-3H3;6-7,11-12H,4-5H2,1-3H3;3-7H,1-2H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKZCHCRLAWLSZML-UHFFFAOYSA-N
MW1526.70 g/mol
LogP-0.63
Rot. Bonds9

About 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol

1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol (PubChem CID 159051703) has the molecular formula C67H111N15O25 and a molecular weight of 1526.70 g/mol. Its IUPAC name is 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol
PubChem CID159051703
Molecular FormulaC67H111N15O25
Molecular Weight1526.70 g/mol
Exact Mass1525.79
IUPAC Name1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol
SMILESCC(C)(C)OC(=O)N1CC(N)C(N)C1.CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])C(N=[N+]=[N-])C1.CC(C)(C)OC(=O)N1CC(O)C(O)C1.CC1CN(C(=O)OC(C)(C)C)CC1O.O=C(O)C(O)C(O)C(=O)O.O=C1C(O)C(O)C(=O)N1Cc1ccccc1.OC1CN(Cc2ccccc2)CC1O.OC1CNCC1O
InChIInChI=1S/C11H11NO4.C11H15NO2.C10H19NO3.C9H15N7O2.C9H19N3O2.C9H17NO4.C4H9NO2.C4H6O6/c13-8-9(14)11(16)12(10(8)15)6-7-4-2-1-3-5-7;13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9;1-7-5-11(6-8(7)12)9(13)14-10(2,3)4;1-9(2,3)18-8(17)16-4-6(12-14-10)7(5-16)13-15-11;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;1-9(2,3)14-8(13)10-4-6(11)7(12)5-10;6-3-1-5-2-4(3)7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9,13-14H,6H2;1-5,10-11,13-14H,6-8H2;7-8,12H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,4-5,10-11H2,1-3H3;6-7,11-12H,4-5H2,1-3H3;3-7H,1-2H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKZCHCRLAWLSZML-UHFFFAOYSA-N
XLogP-0.63
TPSA617.50 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.70
LogP ≤ 5-0.63
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol with MolForge

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Related Compounds

tert-butyl N-[(3R)-4-azido-1-benzylpyrrolidin-3-yl]carbamate
CID 146300594
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol?
The IUPAC name of 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol (CID 159051703) is 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol.
What is the SMILES notation for 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol?
The canonical SMILES for 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol is CC(C)(C)OC(=O)N1CC(N)C(N)C1.CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])C(N=[N+]=[N-])C1.CC(C)(C)OC(=O)N1CC(O)C(O)C1.CC1CN(C(=O)OC(C)(C)C)CC1O.O=C(O)C(O)C(O)C(=O)O.O=C1C(O)C(O)C(=O)N1Cc1ccccc1.OC1CN(Cc2ccccc2)CC1O.OC1CNCC1O.
What is the InChIKey of 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol?
The InChIKey is KZCHCRLAWLSZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4.C11H15NO2.C10H19NO3.C9H15N7O2.C9H19N3O2.C9H17NO4.C4H9NO2.C4H6O6/c13-8-9(14)11(16)12(10(8)15)6-7-4-2-1-3-5-7;13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9;1-7-5-11(6-8(7)12)9(13)14-10(2,3)4;1-9(2,3)18-8(17)16-4-6(12-14-10)7(5-16)13-15-11;1-9(2,3)14-8(13)12-4-6(10)7(11)5-12;1-9(2,3)14-8(13)10-4-6(11)7(12)5-10;6-3-1-5-2-4(3)7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9,13-14H,6H2;1-5,10-11,13-14H,6-8H2;7-8,12H,5-6H2,1-4H3;6-7H,4-5H2,1-3H3;6-7H,4-5,10-11H2,1-3H3;6-7,11-12H,4-5H2,1-3H3;3-7H,1-2H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol?
1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol has a molecular weight of 1526.70 g/mol, XLogP of -0.63, 9 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione;1-benzylpyrrolidine-3,4-diol;tert-butyl 3,4-diaminopyrrolidine-1-carboxylate;tert-butyl 3,4-diazidopyrrolidine-1-carboxylate;tert-butyl 3,4-dihydroxypyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate;2,3-dihydroxybutanedioic acid;pyrrolidine-3,4-diol is sourced from PubChem (CID 159051703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).