methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate

C9H17NO4S — CID 156599520

IUPACmethyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)CCCN1S(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyHLMYNIFJGFTOOM-SFYZADRCSA-N
MW235.30 g/mol
LogP0.22
Rot. Bonds2

About methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate

methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate (PubChem CID 156599520) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate
PubChem CID156599520
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)CCCN1S(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyHLMYNIFJGFTOOM-SFYZADRCSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate (CID 156599520) is methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate is COC(=O)[C@@H]1[C@H](C)CCCN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate?
The InChIKey is HLMYNIFJGFTOOM-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate?
methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-1-methylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 156599520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).