1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid

C23H35N3O6 — CID 59074806

IUPAC1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CC(C(=O)O)C2)no1
InChIInChI=1S/C23H35N3O6/c1-23(2,3)31-18(27)12-16(11-7-10-15-8-5-4-6-9-15)20-24-19(25-32-20)21(28)26-13-17(14-26)22(29)30/h15-17H,4-14H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyLMJJHTUVHUINLH-MRXNPFEDSA-N
MW449.55 g/mol
LogP3.79
Rot. Bonds9

About 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid

1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid (PubChem CID 59074806) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
PubChem CID59074806
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CC(C(=O)O)C2)no1
InChIInChI=1S/C23H35N3O6/c1-23(2,3)31-18(27)12-16(11-7-10-15-8-5-4-6-9-15)20-24-19(25-32-20)21(28)26-13-17(14-26)22(29)30/h15-17H,4-14H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyLMJJHTUVHUINLH-MRXNPFEDSA-N
XLogP3.79
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
CID 158124449
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 91291110
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 91320432
tert-butyl (3R)-6-cyclohexyl-3-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 59909779
(3R)-3-(3-amino-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoic acid;tert-butyl (3R)-6-cyclohexyl-3-[3-(hydrazinecarbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 159728958
methyl 1-[5-[6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylate
CID 23378059
(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 159682966
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
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
tert-butyl (3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-[methyl(pyridin-2-ylmethyl)carbamoyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 91284191
tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23526968
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid (CID 59074806) is 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(C(=O)N2CC(C(=O)O)C2)no1.
What is the InChIKey of 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?
The InChIKey is LMJJHTUVHUINLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-23(2,3)31-18(27)12-16(11-7-10-15-8-5-4-6-9-15)20-24-19(25-32-20)21(28)26-13-17(14-26)22(29)30/h15-17H,4-14H2,1-3H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?
1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59074806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).