4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one

C20H33N3O3 — CID 97010128

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2C[C@H](O)C[C@@H]2C2CCCCC2)n1
InChIInChI=1S/C20H33N3O3/c1-20(2,3)19-21-17(26-22-19)10-7-11-18(25)23-13-15(24)12-16(23)14-8-5-4-6-9-14/h14-16,24H,4-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyYFCMHGAMDRSXGD-HZPDHXFCSA-N
MW363.50 g/mol
LogP3.23
Rot. Bonds5

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one (PubChem CID 97010128) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one
PubChem CID97010128
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2C[C@H](O)C[C@@H]2C2CCCCC2)n1
InChIInChI=1S/C20H33N3O3/c1-20(2,3)19-21-17(26-22-19)10-7-11-18(25)23-13-15(24)12-16(23)14-8-5-4-6-9-14/h14-16,24H,4-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyYFCMHGAMDRSXGD-HZPDHXFCSA-N
XLogP3.23
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 119634070
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764637
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 119492880
4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]morpholine-3-carboxylic acid
CID 119216378
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 56779253
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55665358
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55668750
1-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-3-(5-methylfuran-2-yl)propan-1-one
CID 97248003
2-[4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55668049
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95231480
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
CID 43446819

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one (CID 97010128) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2C[C@H](O)C[C@@H]2C2CCCCC2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one?
The InChIKey is YFCMHGAMDRSXGD-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-20(2,3)19-21-17(26-22-19)10-7-11-18(25)23-13-15(24)12-16(23)14-8-5-4-6-9-14/h14-16,24H,4-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one has a molecular weight of 363.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 97010128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).