(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole

C31H37N3O2 — CID 100989002

IUPAC(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCCCC[C@@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N3O2/c1-4-5-23-30(2)34(29(32-36-30)25-16-9-6-10-17-25)33-24-15-22-28(33)31(35-3,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21,28H,4-5,15,22-24H2,1-3H3/t28-,30+/m0/s1
InChIKeyPGZCNUFRFCWOJP-MFMCTBQISA-N
MW483.66 g/mol
LogP6.56
Rot. Bonds9

About (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole

(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (PubChem CID 100989002) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
PubChem CID100989002
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
SMILESCCCC[C@@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H37N3O2/c1-4-5-23-30(2)34(29(32-36-30)25-16-9-6-10-17-25)33-24-15-22-28(33)31(35-3,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21,28H,4-5,15,22-24H2,1-3H3/t28-,30+/m0/s1
InChIKeyPGZCNUFRFCWOJP-MFMCTBQISA-N
XLogP6.56
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100989001
(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
CID 100988998
N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]methanimine
CID 10661477
(2S)-2-[methoxy(diphenyl)methyl]-1-nitrosopyrrolidine
CID 10494163
(2S)-2-[methoxy(diphenyl)methyl]-1-propan-2-ylpyrrolidine;(2S)-2-(methoxymethyl)-1-propan-2-ylpyrrolidine
CID 160513708
(2S)-1-[(3R)-3-benzyl-3-methylazirin-2-yl]-2-(2-methoxypropan-2-yl)pyrrolidine
CID 15237444
(4R,5R)-2-[(1R,2R)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 15831226
(4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 10816696
2-[methoxy(diphenyl)methyl]-1-tritylaziridine
CID 5249582
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
(2S)-1-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2-trimethylsilylhexan-1-one
CID 132541746
2-butyl-1-cyclopentyl-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-triazine
CID 17344587

Frequently Asked Questions

What is the IUPAC name of (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (CID 100989002) is (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is CCCC[C@@]1(C)ON=C(c2ccccc2)N1N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The InChIKey is PGZCNUFRFCWOJP-MFMCTBQISA-N. The full InChI is InChI=1S/C31H37N3O2/c1-4-5-23-30(2)34(29(32-36-30)25-16-9-6-10-17-25)33-24-15-22-28(33)31(35-3,26-18-11-7-12-19-26)27-20-13-8-14-21-27/h6-14,16-21,28H,4-5,15,22-24H2,1-3H3/t28-,30+/m0/s1.
What are the key properties of (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole has a molecular weight of 483.66 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 100989002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).