(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C17H22FN3O2 — CID 129475877

IUPAC(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCc1noc([C@H]2C[C@@H](O)CN2[C@@H](C)CCc2cccc(F)c2)n1
InChIInChI=1S/C17H22FN3O2/c1-11(6-7-13-4-3-5-14(18)8-13)21-10-15(22)9-16(21)17-19-12(2)20-23-17/h3-5,8,11,15-16,22H,6-7,9-10H2,1-2H3/t11-,15+,16+/m0/s1
InChIKeyXBZBWIHPGBTOPX-IUIKQTSFSA-N
MW319.38 g/mol
LogP2.65
Rot. Bonds5

About (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 129475877) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID129475877
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCc1noc([C@H]2C[C@@H](O)CN2[C@@H](C)CCc2cccc(F)c2)n1
InChIInChI=1S/C17H22FN3O2/c1-11(6-7-13-4-3-5-14(18)8-13)21-10-15(22)9-16(21)17-19-12(2)20-23-17/h3-5,8,11,15-16,22H,6-7,9-10H2,1-2H3/t11-,15+,16+/m0/s1
InChIKeyXBZBWIHPGBTOPX-IUIKQTSFSA-N
XLogP2.65
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,4R)-1-[4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128968469
5-[(2R,4R)-1-[(2R)-4-(3-fluorophenyl)butan-2-yl]-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129429459
3-(2,4-difluorophenyl)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 128967064
(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 129325804
3-(3-fluorophenyl)-2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 48861491
(3R,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethyl)pyrrolidin-3-ol
CID 128968818
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
(3R,5R)-1-[(2,5-dimethylfuran-3-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128968145
(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128970849
1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 25338703
(2R,6R)-4-[(2R)-4-(3-fluorophenyl)butan-2-yl]-6-methylmorpholine-2-carboxamide
CID 98888148
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 129475877) is (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is Cc1noc([C@H]2C[C@@H](O)CN2[C@@H](C)CCc2cccc(F)c2)n1.
What is the InChIKey of (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is XBZBWIHPGBTOPX-IUIKQTSFSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11(6-7-13-4-3-5-14(18)8-13)21-10-15(22)9-16(21)17-19-12(2)20-23-17/h3-5,8,11,15-16,22H,6-7,9-10H2,1-2H3/t11-,15+,16+/m0/s1.
What are the key properties of (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 319.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129475877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).