tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride

C59H108Cl2N6O12S2 — CID 159486133

IUPACtert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCC[C@@H]1CO.CCN(CC)C[C@H]1CCCN1.CCN(CC)C[C@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C17H25NO5S.C14H28N2O2.C10H19NO3.C9H20N2.C7H7ClO2S.2CH4.ClH/c1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-6-15(7-2)11-12-9-8-10-16(12)13(17)18-14(3,4)5;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-3-11(4-2)8-9-6-5-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10;;;/h7-10,14H,5-6,11-12H2,1-4H3;12H,6-11H2,1-5H3;8,12H,4-7H2,1-3H3;9-10H,3-8H2,1-2H3;2-5H,1H3;2*1H4;1H/t14-;12-;8-;9-;;;;/m1111..../s1
InChIKeyAUKQGJJKTOSKGI-FEVXMFHVSA-N
MW1228.58 g/mol
LogP11.90
Rot. Bonds14

About tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride

tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride (PubChem CID 159486133) has the molecular formula C59H108Cl2N6O12S2 and a molecular weight of 1228.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride
PubChem CID159486133
Molecular FormulaC59H108Cl2N6O12S2
Molecular Weight1228.58 g/mol
Exact Mass1226.68
IUPAC Nametert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCC[C@@H]1CO.CCN(CC)C[C@H]1CCCN1.CCN(CC)C[C@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl
InChIInChI=1S/C17H25NO5S.C14H28N2O2.C10H19NO3.C9H20N2.C7H7ClO2S.2CH4.ClH/c1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-6-15(7-2)11-12-9-8-10-16(12)13(17)18-14(3,4)5;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-3-11(4-2)8-9-6-5-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10;;;/h7-10,14H,5-6,11-12H2,1-4H3;12H,6-11H2,1-5H3;8,12H,4-7H2,1-3H3;9-10H,3-8H2,1-2H3;2-5H,1H3;2*1H4;1H/t14-;12-;8-;9-;;;;/m1111..../s1
InChIKeyAUKQGJJKTOSKGI-FEVXMFHVSA-N
XLogP11.90
TPSA204.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.58
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride with MolForge

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Related Compounds

tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-pyrrol-1-ylphenoxy)methyl]pyrrolidine-1-carboxylate;1-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]pyrrole;4-pyrrol-1-ylphenol;hydrochloride
CID 158709369
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2S)-2-(pyridin-4-yloxymethyl)pyrrolidine-1-carboxylate;4-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 158131089
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl 2-(diethylaminomethyl)azetidine-1-carboxylate
CID 67107599
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (3S)-3-cyclohexyl-4-[(2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidin-1-yl]-4-oxobutanoate;tert-butyl (2S)-2-[(5-fluoro-3-methylsulfonylindol-1-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;5-fluoro-1H-indole;5-fluoro-3-methylsulfonyl-1H-indole;5-fluoro-3-methylsulfonyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole;hydrochloride
CID 165003241

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride?
The IUPAC name of tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride (CID 159486133) is tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride?
The canonical SMILES for tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCC[C@@H]1CO.CCN(CC)C[C@H]1CCCN1.CCN(CC)C[C@H]1CCCN1C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.Cl.
What is the InChIKey of tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride?
The InChIKey is AUKQGJJKTOSKGI-FEVXMFHVSA-N. The full InChI is InChI=1S/C17H25NO5S.C14H28N2O2.C10H19NO3.C9H20N2.C7H7ClO2S.2CH4.ClH/c1-13-7-9-15(10-8-13)24(20,21)22-12-14-6-5-11-18(14)16(19)23-17(2,3)4;1-6-15(7-2)11-12-9-8-10-16(12)13(17)18-14(3,4)5;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-3-11(4-2)8-9-6-5-7-10-9;1-6-2-4-7(5-3-6)11(8,9)10;;;/h7-10,14H,5-6,11-12H2,1-4H3;12H,6-11H2,1-5H3;8,12H,4-7H2,1-3H3;9-10H,3-8H2,1-2H3;2-5H,1H3;2*1H4;1H/t14-;12-;8-;9-;;;;/m1111..../s1.
What are the key properties of tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride?
tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride has a molecular weight of 1228.58 g/mol, XLogP of 11.90, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate;N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine;methane;4-methylbenzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 159486133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).