(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C24H25N3O6 — CID 39903048

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CCN2C[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1OC
InChIInChI=1S/C24H25N3O6/c1-30-19-9-8-16(12-20(19)31-2)10-11-27-14-18(13-22(27)28)24(29)32-15-21-25-26-23(33-21)17-6-4-3-5-7-17/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyOXTGEOYAGRZHRL-SFHVURJKSA-N
MW451.48 g/mol
LogP2.89
Rot. Bonds9

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 39903048) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID39903048
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(CCN2C[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1OC
InChIInChI=1S/C24H25N3O6/c1-30-19-9-8-16(12-20(19)31-2)10-11-27-14-18(13-22(27)28)24(29)32-15-21-25-26-23(33-21)17-6-4-3-5-7-17/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/m0/s1
InChIKeyOXTGEOYAGRZHRL-SFHVURJKSA-N
XLogP2.89
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544042
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-(phenylmethoxymethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-2-one
CID 154859789
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 42915293
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-2-one
CID 41203116
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686462
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
CID 100906462

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 39903048) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(CCN2C[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1OC.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OXTGEOYAGRZHRL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-30-19-9-8-16(12-20(19)31-2)10-11-27-14-18(13-22(27)28)24(29)32-15-21-25-26-23(33-21)17-6-4-3-5-7-17/h3-9,12,18H,10-11,13-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 39903048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).