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

C31H37N3O2 — CID 100989001

IUPAC(5S)-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-JDXGNMNLSA-N
MW483.66 g/mol
LogP6.56
Rot. Bonds9

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

(5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (PubChem CID 100989001) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name(5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
PubChem CID100989001
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name(5S)-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-JDXGNMNLSA-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)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 11002758
(5R)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988973
(5R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988974
(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988975
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988987
(5S)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988992
(5S)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988997
(5S)-5-ethyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3,5-diphenyl-1,2,4-oxadiazole
CID 100988998
(5S)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole
CID 100988999
(5R)-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-5-propyl-1,2,4-oxadiazole
CID 100989000
(5R)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100989002

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole (CID 100989001) is (5S)-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 (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for (5S)-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 (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
The InChIKey is PGZCNUFRFCWOJP-JDXGNMNLSA-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 (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole?
(5S)-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 (5S)-5-butyl-4-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 100989001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).