1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid

C23H25NO5 — CID 70974571

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)O)CC1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c1-23(2,3)29-22(28)24-18(14-19(20(24)25)21(26)27)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3,(H,26,27)
InChIKeyPAFHREOZBWYAGE-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.13
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70974571) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70974571
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)O)CC1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c1-23(2,3)29-22(28)24-18(14-19(20(24)25)21(26)27)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3,(H,26,27)
InChIKeyPAFHREOZBWYAGE-UHFFFAOYSA-N
XLogP4.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 70974571) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)C(C(=O)O)CC1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PAFHREOZBWYAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2,3)29-22(28)24-18(14-19(20(24)25)21(26)27)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3,(H,26,27).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70974571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).