4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid

C18H22N4O4 — CID 51137782

IUPAC4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCN(C)c1ccc(-c2nnc([C@H]3CCN(C(=O)CCC(=O)O)C3)o2)cc1
InChIInChI=1S/C18H22N4O4/c1-21(2)14-5-3-12(4-6-14)17-19-20-18(26-17)13-9-10-22(11-13)15(23)7-8-16(24)25/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyFMFQYCOHSZXREA-ZDUSSCGKSA-N
MW358.40 g/mol
LogP1.98
Rot. Bonds6

About 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid

4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 51137782) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID51137782
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCN(C)c1ccc(-c2nnc([C@H]3CCN(C(=O)CCC(=O)O)C3)o2)cc1
InChIInChI=1S/C18H22N4O4/c1-21(2)14-5-3-12(4-6-14)17-19-20-18(26-17)13-9-10-22(11-13)15(23)7-8-16(24)25/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyFMFQYCOHSZXREA-ZDUSSCGKSA-N
XLogP1.98
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 51137782) is 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid is CN(C)c1ccc(-c2nnc([C@H]3CCN(C(=O)CCC(=O)O)C3)o2)cc1.
What is the InChIKey of 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is FMFQYCOHSZXREA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-21(2)14-5-3-12(4-6-14)17-19-20-18(26-17)13-9-10-22(11-13)15(23)7-8-16(24)25/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 358.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 51137782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).