tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate

C19H33N3O3 — CID 16747946

IUPACtert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1
InChIInChI=1S/C19H33N3O3/c1-19(2,3)24-17(23)12-15(18-21-16(13-20)22-25-18)11-7-10-14-8-5-4-6-9-14/h14-15H,4-13,20H2,1-3H3/t15-/m1/s1
InChIKeyBDRMZDKLGALUTN-OAHLLOKOSA-N
MW351.49 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate

tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (PubChem CID 16747946) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
PubChem CID16747946
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Nametert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1
InChIInChI=1S/C19H33N3O3/c1-19(2,3)24-17(23)12-15(18-21-16(13-20)22-25-18)11-7-10-14-8-5-4-6-9-14/h14-15H,4-13,20H2,1-3H3/t15-/m1/s1
InChIKeyBDRMZDKLGALUTN-OAHLLOKOSA-N
XLogP4.09
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The IUPAC name of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (CID 16747946) is tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CN)no1.
What is the InChIKey of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The InChIKey is BDRMZDKLGALUTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-19(2,3)24-17(23)12-15(18-21-16(13-20)22-25-18)11-7-10-14-8-5-4-6-9-14/h14-15H,4-13,20H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate has a molecular weight of 351.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is sourced from PubChem (CID 16747946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).