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

C17H20N4O4 — CID 25338759

IUPAC4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
SMILESCN1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H20N4O4/c1-21-10-12(18-14(22)7-8-15(23)24)9-13(21)17-19-16(20-25-17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyHGHIYANXXFHMER-STQMWFEESA-N
MW344.37 g/mol
LogP1.46
Rot. Bonds6

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

4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid (PubChem CID 25338759) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
PubChem CID25338759
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
SMILESCN1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H20N4O4/c1-21-10-12(18-14(22)7-8-15(23)24)9-13(21)17-19-16(20-25-17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,22)(H,23,24)/t12-,13-/m0/s1
InChIKeyHGHIYANXXFHMER-STQMWFEESA-N
XLogP1.46
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 74443061
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
2-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 28960803
N-[(3S,5S)-1-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 25338468
N-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-4-phenylbenzamide
CID 28960954
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714
N-[(3S,5S)-1-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 25338478
2-(4-methoxyphenyl)-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]acetamide
CID 74577385
4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 25338785
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid (CID 25338759) is 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid is CN1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1c1nc(-c2ccccc2)no1.
What is the InChIKey of 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is HGHIYANXXFHMER-STQMWFEESA-N. The full InChI is InChI=1S/C17H20N4O4/c1-21-10-12(18-14(22)7-8-15(23)24)9-13(21)17-19-16(20-25-17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,22)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25338759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).