(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol

C18H25N3O2 — CID 136586170

IUPAC(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)(C)c1noc(CN2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)17-19-16(23-20-17)12-21-10-14(15(22)11-21)9-13-7-5-4-6-8-13/h4-8,14-15,22H,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyJPOAFNYHMZAQNY-HUUCEWRRSA-N
MW315.42 g/mol
LogP2.40
Rot. Bonds4

About (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 136586170) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID136586170
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)(C)c1noc(CN2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)17-19-16(23-20-17)12-21-10-14(15(22)11-21)9-13-7-5-4-6-8-13/h4-8,14-15,22H,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyJPOAFNYHMZAQNY-HUUCEWRRSA-N
XLogP2.40
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(2R,6R)-4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-6-phenylmorpholine
CID 100841460
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 65250262
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576788
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684185
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpiperidin-4-ol
CID 139005584
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
(3S,4R)-4-benzyl-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-ol
CID 138026490
2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79608202
tert-butyl-[(1,4-dibenzylpyrrolidin-3-yl)methoxy]-dimethylsilane
CID 69177639
methyl 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]morpholine-2-carboxylate
CID 78926318

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol (CID 136586170) is (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol is CC(C)(C)c1noc(CN2C[C@@H](Cc3ccccc3)[C@H](O)C2)n1.
What is the InChIKey of (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is JPOAFNYHMZAQNY-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)17-19-16(23-20-17)12-21-10-14(15(22)11-21)9-13-7-5-4-6-8-13/h4-8,14-15,22H,9-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 315.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-benzyl-1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 136586170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).