5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid

C21H27N3O5 — CID 87484019

IUPAC5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid
SMILESO=C(O)N1C=CN(CCCN2C(=O)CCC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)O1
InChIInChI=1S/C21H27N3O5/c25-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(26)23(18)13-5-12-22-14-15-24(29-22)21(27)28/h1-3,6-7,10-11,14-15,18-19,25H,4-5,8-9,12-13,16H2,(H,27,28)/b11-10+/t18-,19-/m1/s1
InChIKeyIAXGIEDYAXDGGJ-MMKWGKFASA-N
MW401.46 g/mol
LogP2.53
Rot. Bonds8

About 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid

5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid (PubChem CID 87484019) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid
PubChem CID87484019
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid
SMILESO=C(O)N1C=CN(CCCN2C(=O)CCC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)O1
InChIInChI=1S/C21H27N3O5/c25-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(26)23(18)13-5-12-22-14-15-24(29-22)21(27)28/h1-3,6-7,10-11,14-15,18-19,25H,4-5,8-9,12-13,16H2,(H,27,28)/b11-10+/t18-,19-/m1/s1
InChIKeyIAXGIEDYAXDGGJ-MMKWGKFASA-N
XLogP2.53
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
CID 89291005
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-thiazole-2-carboxylic acid
CID 67318788
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11429414
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,3-oxazole-2-carboxylic acid
CID 67319911
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
CID 72980776
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid (CID 87484019) is 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid is O=C(O)N1C=CN(CCCN2C(=O)CCC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)O1.
What is the InChIKey of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid?
The InChIKey is IAXGIEDYAXDGGJ-MMKWGKFASA-N. The full InChI is InChI=1S/C21H27N3O5/c25-19(16-17-6-2-1-3-7-17)11-10-18-8-4-9-20(26)23(18)13-5-12-22-14-15-24(29-22)21(27)28/h1-3,6-7,10-11,14-15,18-19,25H,4-5,8-9,12-13,16H2,(H,27,28)/b11-10+/t18-,19-/m1/s1.
What are the key properties of 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid?
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propyl]-1,2,5-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 87484019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).