7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid

C21H29NO4 — CID 70611188

IUPAC7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1C(O)=CCCc1ccccc1
InChIInChI=1S/C21H29NO4/c23-19(12-8-11-17-9-4-3-5-10-17)18-14-15-20(24)22(18)16-7-2-1-6-13-21(25)26/h3-5,9-10,12,18,23H,1-2,6-8,11,13-16H2,(H,25,26)/t18-/m1/s1
InChIKeyGZHXNTHULALYSA-GOSISDBHSA-N
MW359.47 g/mol
LogP4.09
Rot. Bonds11

About 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 70611188) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID70611188
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1C(O)=CCCc1ccccc1
InChIInChI=1S/C21H29NO4/c23-19(12-8-11-17-9-4-3-5-10-17)18-14-15-20(24)22(18)16-7-2-1-6-13-21(25)26/h3-5,9-10,12,18,23H,1-2,6-8,11,13-16H2,(H,25,26)/t18-/m1/s1
InChIKeyGZHXNTHULALYSA-GOSISDBHSA-N
XLogP4.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268429
ethyl 7-[2-[(Z)-1-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269950
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86300956
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
CID 142974159
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
CID 58828594

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid (CID 70611188) is 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1C(O)=CCCc1ccccc1.
What is the InChIKey of 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is GZHXNTHULALYSA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29NO4/c23-19(12-8-11-17-9-4-3-5-10-17)18-14-15-20(24)22(18)16-7-2-1-6-13-21(25)26/h3-5,9-10,12,18,23H,1-2,6-8,11,13-16H2,(H,25,26)/t18-/m1/s1.
What are the key properties of 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 359.47 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 70611188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).