4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

C20H30N2O4 — CID 59769699

IUPAC4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H30N2O4/c1-2-3-4-5-18(23)11-13-21-14-12-19(24)22(21)15-10-16-6-8-17(9-7-16)20(25)26/h6-9,18,23H,2-5,10-15H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyPAVYSSGJRYCIIJ-SFHVURJKSA-N
MW362.47 g/mol
LogP2.71
Rot. Bonds11

About 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (PubChem CID 59769699) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
PubChem CID59769699
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
SMILESCCCCC[C@H](O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H30N2O4/c1-2-3-4-5-18(23)11-13-21-14-12-19(24)22(21)15-10-16-6-8-17(9-7-16)20(25)26/h6-9,18,23H,2-5,10-15H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyPAVYSSGJRYCIIJ-SFHVURJKSA-N
XLogP2.71
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(1-hydroxynonyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 66889577
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
methyl 4-[2-[2-(4-methyl-3-oxoheptyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66890428
methyl 4-[2-[2-(3-hydroxypropyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 59769716
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[2-[(Z)-4-hydroxybut-2-enyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;uranium;vanadium
CID 59769719
4-[2-[2-[4-(3-methylphenyl)-3-oxobutyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid
CID 69108955
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91264780
benzoic acid;decan-5-ol
CID 71345643
methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;uranium;vanadium
CID 59769737
methyl 4-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoate
CID 66888886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid (CID 59769699) is 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is CCCCC[C@H](O)CCN1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
The InChIKey is PAVYSSGJRYCIIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-2-3-4-5-18(23)11-13-21-14-12-19(24)22(21)15-10-16-6-8-17(9-7-16)20(25)26/h6-9,18,23H,2-5,10-15H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(3S)-3-hydroxyoctyl]-5-oxopyrazolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 59769699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).