2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid

C19H23NO4 — CID 125175768

IUPAC2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C19H23NO4/c21-16-11-19(12-17(22)23,15-9-5-2-6-10-15)18(24)20(16)13-14-7-3-1-4-8-14/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,22,23)/t19-/m0/s1
InChIKeyJZMYGEHKIYQYNK-IBGZPJMESA-N
MW329.40 g/mol
LogP2.74
Rot. Bonds5

About 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid

2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid (PubChem CID 125175768) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid
PubChem CID125175768
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C19H23NO4/c21-16-11-19(12-17(22)23,15-9-5-2-6-10-15)18(24)20(16)13-14-7-3-1-4-8-14/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,22,23)/t19-/m0/s1
InChIKeyJZMYGEHKIYQYNK-IBGZPJMESA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid (CID 125175768) is 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid is O=C(O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O.
What is the InChIKey of 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid?
The InChIKey is JZMYGEHKIYQYNK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO4/c21-16-11-19(12-17(22)23,15-9-5-2-6-10-15)18(24)20(16)13-14-7-3-1-4-8-14/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,22,23)/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid?
2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 125175768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).