methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate

C20H33N3O4S — CID 25284841

IUPACmethyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCCCn1c(CN2CCC(C(=O)OC)CC2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C20H33N3O4S/c1-3-4-10-23-18(14-22-11-8-17(9-12-22)19(24)27-2)13-21-20(23)28(25,26)15-16-6-5-7-16/h13,16-17H,3-12,14-15H2,1-2H3
InChIKeyUHGNUGZYOPRRIF-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.64
Rot. Bonds9

About methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate

methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 25284841) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate
PubChem CID25284841
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Namemethyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate
SMILESCCCCn1c(CN2CCC(C(=O)OC)CC2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C20H33N3O4S/c1-3-4-10-23-18(14-22-11-8-17(9-12-22)19(24)27-2)13-21-20(23)28(25,26)15-16-6-5-7-16/h13,16-17H,3-12,14-15H2,1-2H3
InChIKeyUHGNUGZYOPRRIF-UHFFFAOYSA-N
XLogP2.64
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate (CID 25284841) is methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate is CCCCn1c(CN2CCC(C(=O)OC)CC2)cnc1S(=O)(=O)CC1CCC1.
What is the InChIKey of methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is UHGNUGZYOPRRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-3-4-10-23-18(14-22-11-8-17(9-12-22)19(24)27-2)13-21-20(23)28(25,26)15-16-6-5-7-16/h13,16-17H,3-12,14-15H2,1-2H3.
What are the key properties of methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25284841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).