methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate

C8H15NO4S — CID 167723601

IUPACmethyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CS(C)(=O)=O)CCNC1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)8(3-4-9-5-8)6-14(2,11)12/h9H,3-6H2,1-2H3
InChIKeyOFYJWYLBKIKSMI-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.82
Rot. Bonds3

About methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate

methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate (PubChem CID 167723601) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate
PubChem CID167723601
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CS(C)(=O)=O)CCNC1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)8(3-4-9-5-8)6-14(2,11)12/h9H,3-6H2,1-2H3
InChIKeyOFYJWYLBKIKSMI-UHFFFAOYSA-N
XLogP-0.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(2-methoxyethyl)pyrrolidine-3-carboxylate
CID 95970335
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
CID 166000123
methyl 3-propylpiperidine-3-carboxylate
CID 56773807
methyl (3S)-3-methylpyrrolidine-3-carboxylate
CID 95020716
(3R)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 124593028
methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
CID 170913019
methyl 3-[(3-ethylpyrrolidine-3-carbonyl)amino]propanoate
CID 63141454
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558
methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
N-(2,2-dimethoxyethyl)-3-propylpyrrolidine-3-carboxamide
CID 63141705
3-ethyl-N-(2-methylsulfonylethyl)piperidine-3-carboxamide
CID 63131031
methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate
CID 178133958

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate (CID 167723601) is methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate is COC(=O)C1(CS(C)(=O)=O)CCNC1.
What is the InChIKey of methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is OFYJWYLBKIKSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-7(10)8(3-4-9-5-8)6-14(2,11)12/h9H,3-6H2,1-2H3.
What are the key properties of methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate?
methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 221.28 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylsulfonylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 167723601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).