sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane

C77H135ClN5NaO16S6Si — CID 159818453

IUPACsodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane
SMILESC/C=C/C(=O)OCC.CCC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.CCOC(=O)C1CN(Cc2ccccc2)CC1C.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C.COCN(Cc1ccccc1)C[Si](C)(C)C.O=C([O-])CCl.S.S.S.S.S.S.[Na+]
InChIInChI=1S/2C15H21NO2.C13H23NO4.C13H23NO3.C13H23NOSi.C6H10O2.C2H3ClO2.Na.6H2S/c2*1-3-18-15(17)14-11-16(9-12(14)2)10-13-7-5-4-6-8-13;1-6-17-11(15)10-8-14(7-9(10)2)12(16)18-13(3,4)5;1-6-11(15)10-8-14(7-9(10)2)12(16)17-13(3,4)5;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-3-5-6(7)8-4-2;3-1-2(4)5;;;;;;;/h2*4-8,12,14H,3,9-11H2,1-2H3;9-10H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;5-9H,10-12H2,1-4H3;3,5H,4H2,1-2H3;1H2,(H,4,5);;6*1H2/q;;;;;;;+1;;;;;;/p-1/b;;;;;5-3+;;;;;;;;/t12-,14-;;2*9-,10-;;;;;;;;;;/m1.11........../s1
InChIKeyNLXQPWYYHWAHQU-VTMAPJPJSA-M
MW1665.88 g/mol
LogP9.91
Rot. Bonds21

About sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane

sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane (PubChem CID 159818453) has the molecular formula C77H135ClN5NaO16S6Si and a molecular weight of 1665.88 g/mol. Its IUPAC name is sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane.

Molecular Properties

Compound Namesodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane
PubChem CID159818453
Molecular FormulaC77H135ClN5NaO16S6Si
Molecular Weight1665.88 g/mol
Exact Mass1663.76
IUPAC Namesodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane
SMILESC/C=C/C(=O)OCC.CCC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.CCOC(=O)C1CN(Cc2ccccc2)CC1C.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C.COCN(Cc1ccccc1)C[Si](C)(C)C.O=C([O-])CCl.S.S.S.S.S.S.[Na+]
InChIInChI=1S/2C15H21NO2.C13H23NO4.C13H23NO3.C13H23NOSi.C6H10O2.C2H3ClO2.Na.6H2S/c2*1-3-18-15(17)14-11-16(9-12(14)2)10-13-7-5-4-6-8-13;1-6-17-11(15)10-8-14(7-9(10)2)12(16)18-13(3,4)5;1-6-11(15)10-8-14(7-9(10)2)12(16)17-13(3,4)5;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-3-5-6(7)8-4-2;3-1-2(4)5;;;;;;;/h2*4-8,12,14H,3,9-11H2,1-2H3;9-10H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;5-9H,10-12H2,1-4H3;3,5H,4H2,1-2H3;1H2,(H,4,5);;6*1H2/q;;;;;;;+1;;;;;;/p-1/b;;;;;5-3+;;;;;;;;/t12-,14-;;2*9-,10-;;;;;;;;;;/m1.11........../s1
InChIKeyNLXQPWYYHWAHQU-VTMAPJPJSA-M
XLogP9.91
TPSA240.43 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.88
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane with MolForge

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Related Compounds

ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine
CID 91203774
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 159622637
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
ethyl (3S,4S)-1-[[2-[(E)-4-ethoxy-4-oxobut-2-enyl]phenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 145438173
ethyl (3'S,4R)-1'-benzyl-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-carboxylate;ethyl (2E)-2-(8-methoxy-2,3-dihydrochromen-4-ylidene)acetate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 161082059
tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
CID 131726063
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane?
The IUPAC name of sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane (CID 159818453) is sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane.
What is the SMILES notation for sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane?
The canonical SMILES for sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane is C/C=C/C(=O)OCC.CCC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.CCOC(=O)C1CN(Cc2ccccc2)CC1C.CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C.COCN(Cc1ccccc1)C[Si](C)(C)C.O=C([O-])CCl.S.S.S.S.S.S.[Na+].
What is the InChIKey of sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane?
The InChIKey is NLXQPWYYHWAHQU-VTMAPJPJSA-M. The full InChI is InChI=1S/2C15H21NO2.C13H23NO4.C13H23NO3.C13H23NOSi.C6H10O2.C2H3ClO2.Na.6H2S/c2*1-3-18-15(17)14-11-16(9-12(14)2)10-13-7-5-4-6-8-13;1-6-17-11(15)10-8-14(7-9(10)2)12(16)18-13(3,4)5;1-6-11(15)10-8-14(7-9(10)2)12(16)17-13(3,4)5;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-3-5-6(7)8-4-2;3-1-2(4)5;;;;;;;/h2*4-8,12,14H,3,9-11H2,1-2H3;9-10H,6-8H2,1-5H3;9-10H,6-8H2,1-5H3;5-9H,10-12H2,1-4H3;3,5H,4H2,1-2H3;1H2,(H,4,5);;6*1H2/q;;;;;;;+1;;;;;;/p-1/b;;;;;5-3+;;;;;;;;/t12-,14-;;2*9-,10-;;;;;;;;;;/m1.11........../s1.
What are the key properties of sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane?
sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane has a molecular weight of 1665.88 g/mol, XLogP of 9.91, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane is sourced from PubChem (CID 159818453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).