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

C38H66N6O6 — CID 161092930

IUPACtert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCNCc1noc(C(CCCC2CCCCC2)CC(=O)O)n1.CCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37N3O3.C17H29N3O3/c1-5-22-15-18-23-20(27-24-18)17(14-19(25)26-21(2,3)4)13-9-12-16-10-7-6-8-11-16;1-2-18-12-15-19-17(23-20-15)14(11-16(21)22)10-6-9-13-7-4-3-5-8-13/h16-17,22H,5-15H2,1-4H3;13-14,18H,2-12H2,1H3,(H,21,22)/t17-;/m1./s1
InChIKeyUHKNFJOQTXSBKI-UNTBIKODSA-N
MW702.98 g/mol
LogP8.23
Rot. Bonds20

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

tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 161092930) has the molecular formula C38H66N6O6 and a molecular weight of 702.98 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID161092930
Molecular FormulaC38H66N6O6
Molecular Weight702.98 g/mol
Exact Mass702.50
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCNCc1noc(C(CCCC2CCCCC2)CC(=O)O)n1.CCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37N3O3.C17H29N3O3/c1-5-22-15-18-23-20(27-24-18)17(14-19(25)26-21(2,3)4)13-9-12-16-10-7-6-8-11-16;1-2-18-12-15-19-17(23-20-15)14(11-16(21)22)10-6-9-13-7-4-3-5-8-13/h16-17,22H,5-15H2,1-4H3;13-14,18H,2-12H2,1H3,(H,21,22)/t17-;/m1./s1
InChIKeyUHKNFJOQTXSBKI-UNTBIKODSA-N
XLogP8.23
TPSA165.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-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-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 161092930) is tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is CCNCc1noc(C(CCCC2CCCCC2)CC(=O)O)n1.CCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is UHKNFJOQTXSBKI-UNTBIKODSA-N. The full InChI is InChI=1S/C21H37N3O3.C17H29N3O3/c1-5-22-15-18-23-20(27-24-18)17(14-19(25)26-21(2,3)4)13-9-12-16-10-7-6-8-11-16;1-2-18-12-15-19-17(23-20-15)14(11-16(21)22)10-6-9-13-7-4-3-5-8-13/h16-17,22H,5-15H2,1-4H3;13-14,18H,2-12H2,1H3,(H,21,22)/t17-;/m1./s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 702.98 g/mol, XLogP of 8.23, 20 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-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 161092930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).