(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid

C16H19N3O3 — CID 174230025

IUPAC(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC[C@H]1c1noc(CCc2ccccc2)n1
InChIInChI=1S/C16H19N3O3/c20-16(21)19-11-5-4-8-13(19)15-17-14(22-18-15)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,20,21)/t13-/m0/s1
InChIKeyYBYHGPIKIICVNA-ZDUSSCGKSA-N
MW301.35 g/mol
LogP3.06
Rot. Bonds4

About (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid

(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid (PubChem CID 174230025) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid
PubChem CID174230025
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC[C@H]1c1noc(CCc2ccccc2)n1
InChIInChI=1S/C16H19N3O3/c20-16(21)19-11-5-4-8-13(19)15-17-14(22-18-15)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,20,21)/t13-/m0/s1
InChIKeyYBYHGPIKIICVNA-ZDUSSCGKSA-N
XLogP3.06
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 10342828
1-[2-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91920652
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
CID 53338100
5-(2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383194
5-(2-phenylethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317905
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345540
2-(2-fluorophenyl)-1-[(2R)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345541
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779278
(4S)-4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95779786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid (CID 174230025) is (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid is O=C(O)N1CCCC[C@H]1c1noc(CCc2ccccc2)n1.
What is the InChIKey of (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid?
The InChIKey is YBYHGPIKIICVNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-16(21)19-11-5-4-8-13(19)15-17-14(22-18-15)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid?
(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174230025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).