4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C23H29NO4 — CID 118896701

IUPAC4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-17(2)21(25)13-11-20-12-14-22(26)24(20)16-15-18-7-9-19(10-8-18)23(27)28/h7-11,13,17,20-21,25H,3,6,12,14-16H2,1-2H3,(H,27,28)/t17-,20-,21+/m0/s1
InChIKeyNOYNLOFBPYBSKQ-DZFGPLHGSA-N
MW383.49 g/mol
LogP3.28
Rot. Bonds8

About 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 118896701) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID118896701
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-17(2)21(25)13-11-20-12-14-22(26)24(20)16-15-18-7-9-19(10-8-18)23(27)28/h7-11,13,17,20-21,25H,3,6,12,14-16H2,1-2H3,(H,27,28)/t17-,20-,21+/m0/s1
InChIKeyNOYNLOFBPYBSKQ-DZFGPLHGSA-N
XLogP3.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118691999
4-[2-[(5R)-3,3-difluoro-5-[(3S,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118160276
4-[2-[(5R)-3,3-difluoro-5-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 90026142
4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 163412202
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90424980
5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90451526
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72950590

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 118896701) is 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is NOYNLOFBPYBSKQ-DZFGPLHGSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-5-6-17(2)21(25)13-11-20-12-14-22(26)24(20)16-15-18-7-9-19(10-8-18)23(27)28/h7-11,13,17,20-21,25H,3,6,12,14-16H2,1-2H3,(H,27,28)/t17-,20-,21+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 383.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118896701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).