methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate

C13H21N3O4S — CID 79613124

IUPACmethyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H21N3O4S/c1-10-14-7-12(13(17)20-2)16(10)9-11-5-4-6-15(8-11)21(3,18)19/h7,11H,4-6,8-9H2,1-3H3
InChIKeyRKQSWMQDNGKWQA-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.65
Rot. Bonds4

About methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate

methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate (PubChem CID 79613124) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate
PubChem CID79613124
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H21N3O4S/c1-10-14-7-12(13(17)20-2)16(10)9-11-5-4-6-15(8-11)21(3,18)19/h7,11H,4-6,8-9H2,1-3H3
InChIKeyRKQSWMQDNGKWQA-UHFFFAOYSA-N
XLogP0.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
N-methyl-1-[2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 79622565
1-methylsulfonyl-3-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]piperidine
CID 116805394
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399661
N-[[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 79619913
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
[1-(1,5-dimethylpyrazol-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]hydrazine
CID 105322786
1-(2-methyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 105116188

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate (CID 79613124) is methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate is COC(=O)c1cnc(C)n1CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate?
The InChIKey is RKQSWMQDNGKWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10-14-7-12(13(17)20-2)16(10)9-11-5-4-6-15(8-11)21(3,18)19/h7,11H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate?
methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 79613124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).