4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole

C31H34N2O2 — CID 58977733

IUPAC4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1
InChIInChI=1S/C31H34N2O2/c1-23-20-33(21-25-10-5-3-6-11-25)22-28(23)18-26-12-9-15-29(19-26)34-17-16-30-24(2)35-31(32-30)27-13-7-4-8-14-27/h3-15,19,23,28H,16-18,20-22H2,1-2H3/t23-,28-/m0/s1
InChIKeyHYIRTTOUSUDPKK-FIPFOOKPSA-N
MW466.63 g/mol
LogP6.58
Rot. Bonds9

About 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole

4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 58977733) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
PubChem CID58977733
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1
InChIInChI=1S/C31H34N2O2/c1-23-20-33(21-25-10-5-3-6-11-25)22-28(23)18-26-12-9-15-29(19-26)34-17-16-30-24(2)35-31(32-30)27-13-7-4-8-14-27/h3-15,19,23,28H,16-18,20-22H2,1-2H3/t23-,28-/m0/s1
InChIKeyHYIRTTOUSUDPKK-FIPFOOKPSA-N
XLogP6.58
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-benzyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid;5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 159555897
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
[(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 58977597
2,2,2-trifluoro-1-[(2R,4S)-2-methyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 59026452
(3S,4S)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 71148902
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250
(1S,3aS,6aR)-5-benzyl-1-[4-[2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 59026555
(2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carbaldehyde
CID 59026417
methyl (2S,3S)-1-(4-methoxyphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylate
CID 59026451
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169424147

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole (CID 58977733) is 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1.
What is the InChIKey of 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole?
The InChIKey is HYIRTTOUSUDPKK-FIPFOOKPSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-23-20-33(21-25-10-5-3-6-11-25)22-28(23)18-26-12-9-15-29(19-26)34-17-16-30-24(2)35-31(32-30)27-13-7-4-8-14-27/h3-15,19,23,28H,16-18,20-22H2,1-2H3/t23-,28-/m0/s1.
What are the key properties of 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole?
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 466.63 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 58977733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).