6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C22H37N3O5 — CID 21094461

IUPAC6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCOC(=O)CNCc1noc(C(CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C22H37N3O5/c1-21(2,3)22(10-6-5-7-11-22)12-8-9-16(13-18(26)27)20-24-17(25-30-20)14-23-15-19(28)29-4/h16,23H,5-15H2,1-4H3,(H,26,27)
InChIKeyFWIOBHVFPWUWNV-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.06
Rot. Bonds11

About 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 21094461) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID21094461
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Name6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCOC(=O)CNCc1noc(C(CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1
InChIInChI=1S/C22H37N3O5/c1-21(2,3)22(10-6-5-7-11-22)12-8-9-16(13-18(26)27)20-24-17(25-30-20)14-23-15-19(28)29-4/h16,23H,5-15H2,1-4H3,(H,26,27)
InChIKeyFWIOBHVFPWUWNV-UHFFFAOYSA-N
XLogP4.06
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 21094461) is 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is COC(=O)CNCc1noc(C(CCCC2(C(C)(C)C)CCCCC2)CC(=O)O)n1.
What is the InChIKey of 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is FWIOBHVFPWUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-21(2,3)22(10-6-5-7-11-22)12-8-9-16(13-18(26)27)20-24-17(25-30-20)14-23-15-19(28)29-4/h16,23H,5-15H2,1-4H3,(H,26,27).
What are the key properties of 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 423.55 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylcyclohexyl)-3-[3-[[(2-methoxy-2-oxoethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 21094461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).