(2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid

C18H23N3O3 — CID 136588450

IUPAC(2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)CCN1CCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H23N3O3/c1-13-12-15(18(22)23)9-11-21(13)10-5-8-16-19-17(20-24-16)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,22,23)/t13-,15-/m1/s1
InChIKeyXQOBIXMJYBRHNA-UKRRQHHQSA-N
MW329.40 g/mol
LogP2.85
Rot. Bonds6

About (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid

(2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 136588450) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
PubChem CID136588450
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)CCN1CCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C18H23N3O3/c1-13-12-15(18(22)23)9-11-21(13)10-5-8-16-19-17(20-24-16)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,22,23)/t13-,15-/m1/s1
InChIKeyXQOBIXMJYBRHNA-UKRRQHHQSA-N
XLogP2.85
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
CID 119907371
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909011
3-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,4-thiazinane 1,1-dioxide
CID 71999840
5-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 52525759
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
N-(4-methyl-2-pyridinyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxamide
CID 55921774
N-ethyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboxamide
CID 86912395
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907313
(3S)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 94176966
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
2-methyl-1-octylpiperidine-4-carboxylic acid
CID 106744771

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid (CID 136588450) is (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid is C[C@@H]1C[C@H](C(=O)O)CCN1CCCc1nc(-c2ccccc2)no1.
What is the InChIKey of (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is XQOBIXMJYBRHNA-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-12-15(18(22)23)9-11-21(13)10-5-8-16-19-17(20-24-16)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,22,23)/t13-,15-/m1/s1.
What are the key properties of (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid?
(2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-methyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).