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

C19H35N3O3 — CID 142148255

IUPACtert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C1=NC(CN)NO1
InChIInChI=1S/C19H35N3O3/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/h14-16,22H,4-13,20H2,1-3H3/t15-,16?/m1/s1
InChIKeyVLTAYEQACPTSRJ-AAFJCEBUSA-N
MW353.51 g/mol
LogP3.30
Rot. Bonds8

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

tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (PubChem CID 142148255) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
PubChem CID142148255
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Nametert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C1=NC(CN)NO1
InChIInChI=1S/C19H35N3O3/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/h14-16,22H,4-13,20H2,1-3H3/t15-,16?/m1/s1
InChIKeyVLTAYEQACPTSRJ-AAFJCEBUSA-N
XLogP3.30
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The IUPAC name of tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate (CID 142148255) is tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C1=NC(CN)NO1.
What is the InChIKey of tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
The InChIKey is VLTAYEQACPTSRJ-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H35N3O3/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/h14-16,22H,4-13,20H2,1-3H3/t15-,16?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate?
tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate has a molecular weight of 353.51 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate is sourced from PubChem (CID 142148255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).