ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate

C19H33N3O4S — CID 28767153

IUPACethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate
SMILESCCCCn1c(CN2CCCC[C@H]2CC(=O)OCC)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H33N3O4S/c1-4-7-12-22-17(14-20-19(22)27(24,25)6-3)15-21-11-9-8-10-16(21)13-18(23)26-5-2/h14,16H,4-13,15H2,1-3H3/t16-/m0/s1
InChIKeyVQRNBIVXZXNYSO-INIZCTEOSA-N
MW399.56 g/mol
LogP2.78
Rot. Bonds10

About ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate

ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate (PubChem CID 28767153) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate
PubChem CID28767153
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Nameethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate
SMILESCCCCn1c(CN2CCCC[C@H]2CC(=O)OCC)cnc1S(=O)(=O)CC
InChIInChI=1S/C19H33N3O4S/c1-4-7-12-22-17(14-20-19(22)27(24,25)6-3)15-21-11-9-8-10-16(21)13-18(23)26-5-2/h14,16H,4-13,15H2,1-3H3/t16-/m0/s1
InChIKeyVQRNBIVXZXNYSO-INIZCTEOSA-N
XLogP2.78
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 42595872
3-(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)-1-propanol
CID 45178801
ethyl (1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45193982
ethyl 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinecarboxylate
CID 45228162
ethyl (1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)acetate
CID 45235181
methyl 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinecarboxylate
CID 25284841
ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
CID 25285262
ethyl 2-[(3R)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
CID 25285266
ethyl 2-[(2R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate
CID 28767147
ethyl (3R)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
CID 30868825
ethyl (3S)-1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidine-3-carboxylate
CID 30868830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate (CID 28767153) is ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate is CCCCn1c(CN2CCCC[C@H]2CC(=O)OCC)cnc1S(=O)(=O)CC.
What is the InChIKey of ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate?
The InChIKey is VQRNBIVXZXNYSO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-4-7-12-22-17(14-20-19(22)27(24,25)6-3)15-21-11-9-8-10-16(21)13-18(23)26-5-2/h14,16H,4-13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate?
ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate has a molecular weight of 399.56 g/mol, XLogP of 2.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 28767153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).