(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol

C17H21N3O3 — CID 129352742

IUPAC(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O3/c21-15-8-10-22-11-13(15)14-7-4-9-20(14)17-18-16(23-19-17)12-5-2-1-3-6-12/h1-3,5-6,13-15,21H,4,7-11H2/t13-,14+,15-/m1/s1
InChIKeyPESNFHRZDPQVFI-QLFBSQMISA-N
MW315.37 g/mol
LogP2.10
Rot. Bonds3

About (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol

(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol (PubChem CID 129352742) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol
PubChem CID129352742
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1noc(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O3/c21-15-8-10-22-11-13(15)14-7-4-9-20(14)17-18-16(23-19-17)12-5-2-1-3-6-12/h1-3,5-6,13-15,21H,4,7-11H2/t13-,14+,15-/m1/s1
InChIKeyPESNFHRZDPQVFI-QLFBSQMISA-N
XLogP2.10
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-3-[(2S)-1-(5-chloropyrimidin-2-yl)pyrrolidin-2-yl]oxan-4-ol
CID 129491886
(3R,4R)-3-[(2R)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol
CID 129352780
(3R,4R)-3-[(2S)-1-(5-chloro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129352736
(3S,4R)-3-[(2S)-1-(5-fluoro-2-pyridinyl)pyrrolidin-2-yl]oxan-4-ol
CID 129350797
5-phenyl-3-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 134707242
5-phenyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 133481705
(3S,4R)-3-[(2R)-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]oxan-4-ol
CID 129447486
(3S,4R)-3-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]oxan-4-ol
CID 129352763
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 128964038
(3S,4R)-3-[(2S)-1-(5-fluoroquinazolin-4-yl)pyrrolidin-2-yl]oxan-4-ol
CID 100684861
(3aS,5R,6R,7aR)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 133112625
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol (CID 129352742) is (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol is O[C@@H]1CCOC[C@@H]1[C@@H]1CCCN1c1noc(-c2ccccc2)n1.
What is the InChIKey of (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is PESNFHRZDPQVFI-QLFBSQMISA-N. The full InChI is InChI=1S/C17H21N3O3/c21-15-8-10-22-11-13(15)14-7-4-9-20(14)17-18-16(23-19-17)12-5-2-1-3-6-12/h1-3,5-6,13-15,21H,4,7-11H2/t13-,14+,15-/m1/s1.
What are the key properties of (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol?
(3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 315.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 129352742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).