methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate

C13H25NO4S — CID 113254226

IUPACmethyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(CCS(=O)(=O)C(C)(C)C)CC1C
InChIInChI=1S/C13H25NO4S/c1-10-8-14(9-11(10)12(15)18-5)6-7-19(16,17)13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyQKBXDMPUABGFRZ-UHFFFAOYSA-N
MW291.41 g/mol
LogP0.94
Rot. Bonds4

About methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 113254226) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID113254226
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(CCS(=O)(=O)C(C)(C)C)CC1C
InChIInChI=1S/C13H25NO4S/c1-10-8-14(9-11(10)12(15)18-5)6-7-19(16,17)13(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyQKBXDMPUABGFRZ-UHFFFAOYSA-N
XLogP0.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-(dimethylamino)propyl]-4-methylpyrrolidine-3-carboxylate
CID 115688743
1-(2-tert-butylsulfonylethyl)pyrrolidine-3,4-diol
CID 106729248
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106
methyl 1-(2-amino-2-methylpropyl)-3-methylpiperidine-4-carboxylate
CID 120854764
4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 106727543
1-(2-tert-butylsulfonylethyl)-3-methylpiperazine
CID 103815500
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-(furan-3-ylmethyl)-4-methylpyrrolidine-3-carboxylate
CID 83082533
1-(3-hydroxy-3-methylbutyl)-4-methylpyrrolidine-3-carboxylic acid
CID 79356228
3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
CID 106727406
methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 107113533

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate (CID 113254226) is methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(CCS(=O)(=O)C(C)(C)C)CC1C.
What is the InChIKey of methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is QKBXDMPUABGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-10-8-14(9-11(10)12(15)18-5)6-7-19(16,17)13(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 291.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-tert-butylsulfonylethyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 113254226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).