methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate

C13H21N3O4S — CID 115536277

IUPACmethyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)nc1C
InChIInChI=1S/C13H21N3O4S/c1-4-15-9-12(14-10(15)2)21(18,19)16-7-5-6-11(8-16)13(17)20-3/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyFHDLZGUYWPCEKE-NSHDSACASA-N
MW315.40 g/mol
LogP0.79
Rot. Bonds4

About methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 115536277) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
PubChem CID115536277
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Namemethyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)nc1C
InChIInChI=1S/C13H21N3O4S/c1-4-15-9-12(14-10(15)2)21(18,19)16-7-5-6-11(8-16)13(17)20-3/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyFHDLZGUYWPCEKE-NSHDSACASA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanone
CID 63846427
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041861
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
methyl 4-(1-ethyl-2-methylimidazol-4-yl)sulfonylmorpholine-2-carboxylate
CID 115536263
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 62357127
(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 62064992
5-ethyl-2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268482
methyl (3S)-1-(1H-pyrazol-4-ylsulfonyl)piperidine-3-carboxylate
CID 79032593
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083384
(3R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperazine
CID 104974999

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate (CID 115536277) is methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate is CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)nc1C.
What is the InChIKey of methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is FHDLZGUYWPCEKE-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-15-9-12(14-10(15)2)21(18,19)16-7-5-6-11(8-16)13(17)20-3/h9,11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 115536277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).