(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C19H25N4O4- — CID 163149561

IUPAC(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILES[O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3CC3CCCCC3)n2)c1
InChIInChI=1S/C19H25N4O4/c24-16-10-17(22(12-16)11-13-5-2-1-3-6-13)19-20-18(21-27-19)14-7-4-8-15(9-14)23(25)26/h4,7-9,13,16-17,24-25H,1-3,5-6,10-12H2/q-1/t16-,17+/m1/s1
InChIKeyZYSZOPRACISVEU-SJORKVTESA-N
MW373.43 g/mol
LogP3.12
Rot. Bonds5

About (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 163149561) has the molecular formula C19H25N4O4- and a molecular weight of 373.43 g/mol. Its IUPAC name is (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID163149561
Molecular FormulaC19H25N4O4-
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILES[O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3CC3CCCCC3)n2)c1
InChIInChI=1S/C19H25N4O4/c24-16-10-17(22(12-16)11-13-5-2-1-3-6-13)19-20-18(21-27-19)14-7-4-8-15(9-14)23(25)26/h4,7-9,13,16-17,24-25H,1-3,5-6,10-12H2/q-1/t16-,17+/m1/s1
InChIKeyZYSZOPRACISVEU-SJORKVTESA-N
XLogP3.12
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 163121104
(3R,5S)-1-(cyclopropylmethyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743592
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 163123564
(3R,5S)-1-(cyclohexylmethyl)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743772
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
CID 163144954
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 163162555
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclopropylmethyl)pyrrolidin-3-ol
CID 74507308
(3R,5S)-1-(cyclopropylmethyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743994
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclohexylpyrrolidin-3-ol
CID 74507272
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 163149561) is (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is [O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3CC3CCCCC3)n2)c1.
What is the InChIKey of (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is ZYSZOPRACISVEU-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N4O4/c24-16-10-17(22(12-16)11-13-5-2-1-3-6-13)19-20-18(21-27-19)14-7-4-8-15(9-14)23(25)26/h4,7-9,13,16-17,24-25H,1-3,5-6,10-12H2/q-1/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 373.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(cyclohexylmethyl)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 163149561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).