(2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

C20H28N4O3 — CID 45257096

IUPAC(2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIInChI=1S/C20H28N4O3/c1-2-3-4-5-6-17-23-19(24-27-17)15-9-7-14(8-10-15)13-22-20(26)18-16(25)11-12-21-18/h7-10,16,18,21,25H,2-6,11-13H2,1H3,(H,22,26)/t16-,18-/m0/s1
InChIKeyVCAYIZQMMNEPHI-WMZOPIPTSA-N
MW372.47 g/mol
LogP2.20
Rot. Bonds9

About (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45257096) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45257096
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
InChIInChI=1S/C20H28N4O3/c1-2-3-4-5-6-17-23-19(24-27-17)15-9-7-14(8-10-15)13-22-20(26)18-16(25)11-12-21-18/h7-10,16,18,21,25H,2-6,11-13H2,1H3,(H,22,26)/t16-,18-/m0/s1
InChIKeyVCAYIZQMMNEPHI-WMZOPIPTSA-N
XLogP2.20
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N-(4-(5-heptyl-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45256914
(2S,3S)-N-(4-(5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45254217
(2S,3S)-3-hydroxy-N-(4-(5-phenethyl-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45254218
(2S,3S)-N-(4-(3-heptyl-1,2,4-oxadiazol-5-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45256739
(2S,3S)-3-hydroxy-N-(4-(5-octyl-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45256915
(2S,3S)-3-hydroxy-N-(4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45256919
(2S,3S)-N-(4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45257097
(2S,3S)-3-hydroxy-N-(4-(5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl)benzyl)pyrrolidine-2-carboxamide
CID 45257098
(2S,3S)-N-(4-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45257100
(2S,3S)-N-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl)benzyl)-3-hydroxypyrrolidine-2-carboxamide
CID 45257101
(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide
CID 46911228
(2S,3S)-N-((S)-1-(4-(5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl)phenyl)propyl)-3-hydroxypyrrolidine-2-carboxamide
CID 46911229

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45257096) is (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1.
What is the InChIKey of (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is VCAYIZQMMNEPHI-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-2-3-4-5-6-17-23-19(24-27-17)15-9-7-14(8-10-15)13-22-20(26)18-16(25)11-12-21-18/h7-10,16,18,21,25H,2-6,11-13H2,1H3,(H,22,26)/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-(5-hexyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45257096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).