tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid

C40H70N6O6 — CID 158200865

IUPACtert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCCNCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.CCCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)O)n1
InChIInChI=1S/C22H39N3O3.C18H31N3O3/c1-5-14-23-16-19-24-21(28-25-19)18(15-20(26)27-22(2,3)4)13-9-12-17-10-7-6-8-11-17;1-2-11-19-13-16-20-18(24-21-16)15(12-17(22)23)10-6-9-14-7-4-3-5-8-14/h17-18,23H,5-16H2,1-4H3;14-15,19H,2-13H2,1H3,(H,22,23)/t;15-/m.1/s1
InChIKeyGAXLQNWLXXSOGJ-DYYGGQLPSA-N
MW731.04 g/mol
LogP9.01
Rot. Bonds22

About tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid

tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 158200865) has the molecular formula C40H70N6O6 and a molecular weight of 731.04 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID158200865
Molecular FormulaC40H70N6O6
Molecular Weight731.04 g/mol
Exact Mass730.54
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCCNCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.CCCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)O)n1
InChIInChI=1S/C22H39N3O3.C18H31N3O3/c1-5-14-23-16-19-24-21(28-25-19)18(15-20(26)27-22(2,3)4)13-9-12-17-10-7-6-8-11-17;1-2-11-19-13-16-20-18(24-21-16)15(12-17(22)23)10-6-9-14-7-4-3-5-8-14/h17-18,23H,5-16H2,1-4H3;14-15,19H,2-13H2,1H3,(H,22,23)/t;15-/m.1/s1
InChIKeyGAXLQNWLXXSOGJ-DYYGGQLPSA-N
XLogP9.01
TPSA165.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.04
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 158200865) is tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is CCCNCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.CCCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)O)n1.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is GAXLQNWLXXSOGJ-DYYGGQLPSA-N. The full InChI is InChI=1S/C22H39N3O3.C18H31N3O3/c1-5-14-23-16-19-24-21(28-25-19)18(15-20(26)27-22(2,3)4)13-9-12-17-10-7-6-8-11-17;1-2-11-19-13-16-20-18(24-21-16)15(12-17(22)23)10-6-9-14-7-4-3-5-8-14/h17-18,23H,5-16H2,1-4H3;14-15,19H,2-13H2,1H3,(H,22,23)/t;15-/m.1/s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 731.04 g/mol, XLogP of 9.01, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 158200865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).