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

C21H37N3O3 — CID 69432159

IUPAC(3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCNCc1noc([C@H](CCCC2CCCCC2)C(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C21H37N3O3/c1-5-22-14-17-23-19(27-24-17)16(18(20(25)26)21(2,3)4)13-9-12-15-10-7-6-8-11-15/h15-16,18,22H,5-14H2,1-4H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyLLXKDLARDHYCTQ-PYUWXLGESA-N
MW379.55 g/mol
LogP4.76
Rot. Bonds10

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

(3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 69432159) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name(3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID69432159
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name(3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCCNCc1noc([C@H](CCCC2CCCCC2)C(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C21H37N3O3/c1-5-22-14-17-23-19(27-24-17)16(18(20(25)26)21(2,3)4)13-9-12-15-10-7-6-8-11-15/h15-16,18,22H,5-14H2,1-4H3,(H,25,26)/t16-,18?/m1/s1
InChIKeyLLXKDLARDHYCTQ-PYUWXLGESA-N
XLogP4.76
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 69432159) is (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is CCNCc1noc([C@H](CCCC2CCCCC2)C(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is LLXKDLARDHYCTQ-PYUWXLGESA-N. The full InChI is InChI=1S/C21H37N3O3/c1-5-22-14-17-23-19(27-24-17)16(18(20(25)26)21(2,3)4)13-9-12-15-10-7-6-8-11-15/h15-16,18,22H,5-14H2,1-4H3,(H,25,26)/t16-,18?/m1/s1.
What are the key properties of (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid?
(3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 379.55 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butyl-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 69432159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).