1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride

C30H58ClN3O14S2 — CID 160969449

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride
SMILESCCN(CC)CC.COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.CS(=O)(=O)Cl
InChIInChI=1S/C12H21NO7S.C11H19NO5.C6H15N.CH3ClO2S/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-4-7(5-2)6-3;1-5(2,3)4/h8-9H,6-7H2,1-5H3;7-8,13H,5-6H2,1-4H3;4-6H2,1-3H3;1H3/t8-,9+;7-,8-;;/m10../s1
InChIKeySYBHVYNWLLMGSU-XBSJTNFKSA-N
MW784.39 g/mol
LogP2.58
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride (PubChem CID 160969449) has the molecular formula C30H58ClN3O14S2 and a molecular weight of 784.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride
PubChem CID160969449
Molecular FormulaC30H58ClN3O14S2
Molecular Weight784.39 g/mol
Exact Mass783.30
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride
SMILESCCN(CC)CC.COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.CS(=O)(=O)Cl
InChIInChI=1S/C12H21NO7S.C11H19NO5.C6H15N.CH3ClO2S/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-4-7(5-2)6-3;1-5(2,3)4/h8-9H,6-7H2,1-5H3;7-8,13H,5-6H2,1-4H3;4-6H2,1-3H3;1H3/t8-,9+;7-,8-;;/m10../s1
InChIKeySYBHVYNWLLMGSU-XBSJTNFKSA-N
XLogP2.58
TPSA212.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
1-O-tert-butyl 2-O-methyl (2S,4R)-4-hexylsulfonyloxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 159843669
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(methoxymethoxy)pyrrolidine-1,2-dicarboxylate
CID 169081771
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride (CID 160969449) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride is CCN(CC)CC.COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.CS(=O)(=O)Cl.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
The InChIKey is SYBHVYNWLLMGSU-XBSJTNFKSA-N. The full InChI is InChI=1S/C12H21NO7S.C11H19NO5.C6H15N.CH3ClO2S/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-4-7(5-2)6-3;1-5(2,3)4/h8-9H,6-7H2,1-5H3;7-8,13H,5-6H2,1-4H3;4-6H2,1-3H3;1H3/t8-,9+;7-,8-;;/m10../s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride has a molecular weight of 784.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;N,N-diethylethanamine;methanesulfonyl chloride is sourced from PubChem (CID 160969449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).