benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid

C48H67N5O13S4 — CID 159409437

IUPACbenzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
SMILESCN1CC=C[C@H]1C(=O)O.CN1CC=C[C@H]1C(=O)OCc1ccccc1.CN1C[C@H](O)C[C@H]1C(=O)O.CSC(=S)O[C@@H]1C[C@@H](C(=O)O)N(C)C1.CSC(=S)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1
InChIInChI=1S/C15H19NO3S2.C13H15NO2.C8H13NO3S2.C6H11NO3.C6H9NO2/c1-16-9-12(19-15(20)21-2)8-13(16)14(17)18-10-11-6-4-3-5-7-11;1-14-9-5-8-12(14)13(15)16-10-11-6-3-2-4-7-11;1-9-4-5(12-8(13)14-2)3-6(9)7(10)11;1-7-3-4(8)2-5(7)6(9)10;1-7-4-2-3-5(7)6(8)9/h3-7,12-13H,8-10H2,1-2H3;2-8,12H,9-10H2,1H3;5-6H,3-4H2,1-2H3,(H,10,11);4-5,8H,2-3H2,1H3,(H,9,10);2-3,5H,4H2,1H3,(H,8,9)/t12-,13+;12-;5-,6+;4-,5+;5-/m10110/s1
InChIKeyLOJQUXMONDSTLP-YZIHBCAYSA-N
MW1050.35 g/mol
LogP3.95
Rot. Bonds11

About benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid

benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid (PubChem CID 159409437) has the molecular formula C48H67N5O13S4 and a molecular weight of 1050.35 g/mol. Its IUPAC name is benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
PubChem CID159409437
Molecular FormulaC48H67N5O13S4
Molecular Weight1050.35 g/mol
Exact Mass1049.36
IUPAC Namebenzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
SMILESCN1CC=C[C@H]1C(=O)O.CN1CC=C[C@H]1C(=O)OCc1ccccc1.CN1C[C@H](O)C[C@H]1C(=O)O.CSC(=S)O[C@@H]1C[C@@H](C(=O)O)N(C)C1.CSC(=S)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1
InChIInChI=1S/C15H19NO3S2.C13H15NO2.C8H13NO3S2.C6H11NO3.C6H9NO2/c1-16-9-12(19-15(20)21-2)8-13(16)14(17)18-10-11-6-4-3-5-7-11;1-14-9-5-8-12(14)13(15)16-10-11-6-3-2-4-7-11;1-9-4-5(12-8(13)14-2)3-6(9)7(10)11;1-7-3-4(8)2-5(7)6(9)10;1-7-4-2-3-5(7)6(8)9/h3-7,12-13H,8-10H2,1-2H3;2-8,12H,9-10H2,1H3;5-6H,3-4H2,1-2H3,(H,10,11);4-5,8H,2-3H2,1H3,(H,9,10);2-3,5H,4H2,1H3,(H,8,9)/t12-,13+;12-;5-,6+;4-,5+;5-/m10110/s1
InChIKeyLOJQUXMONDSTLP-YZIHBCAYSA-N
XLogP3.95
TPSA219.39 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.35
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
CID 89433448
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
sodium;1-O-benzyl 2-O-methyl (2S,4S)-4-(2-chloroacetyl)oxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;hydroxide
CID 159512845
CID 158830647
CID 158830647
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102036672

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid (CID 159409437) is benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid is CN1CC=C[C@H]1C(=O)O.CN1CC=C[C@H]1C(=O)OCc1ccccc1.CN1C[C@H](O)C[C@H]1C(=O)O.CSC(=S)O[C@@H]1C[C@@H](C(=O)O)N(C)C1.CSC(=S)O[C@@H]1C[C@@H](C(=O)OCc2ccccc2)N(C)C1.
What is the InChIKey of benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
The InChIKey is LOJQUXMONDSTLP-YZIHBCAYSA-N. The full InChI is InChI=1S/C15H19NO3S2.C13H15NO2.C8H13NO3S2.C6H11NO3.C6H9NO2/c1-16-9-12(19-15(20)21-2)8-13(16)14(17)18-10-11-6-4-3-5-7-11;1-14-9-5-8-12(14)13(15)16-10-11-6-3-2-4-7-11;1-9-4-5(12-8(13)14-2)3-6(9)7(10)11;1-7-3-4(8)2-5(7)6(9)10;1-7-4-2-3-5(7)6(8)9/h3-7,12-13H,8-10H2,1-2H3;2-8,12H,9-10H2,1H3;5-6H,3-4H2,1-2H3,(H,10,11);4-5,8H,2-3H2,1H3,(H,9,10);2-3,5H,4H2,1H3,(H,8,9)/t12-,13+;12-;5-,6+;4-,5+;5-/m10110/s1.
What are the key properties of benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid has a molecular weight of 1050.35 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159409437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).