tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate

C27H33NO4 — CID 53312072

IUPACtert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)C(C)(C)C)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H33NO4/c1-26(2,3)23(29)22-17-21(28(24(22)30)25(31)32-27(4,5)6)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,21-22H,16-17H2,1-6H3/t21-,22?/m1/s1
InChIKeyFMJCDVJOQAZBGL-ZMFCMNQTSA-N
MW435.56 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 53312072) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID53312072
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Nametert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)C(C)(C)C)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H33NO4/c1-26(2,3)23(29)22-17-21(28(24(22)30)25(31)32-27(4,5)6)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,21-22H,16-17H2,1-6H3/t21-,22?/m1/s1
InChIKeyFMJCDVJOQAZBGL-ZMFCMNQTSA-N
XLogP5.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
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 tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate (CID 53312072) is tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C(=O)C(C)(C)C)C[C@H]1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is FMJCDVJOQAZBGL-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H33NO4/c1-26(2,3)23(29)22-17-21(28(24(22)30)25(31)32-27(4,5)6)16-18-12-14-20(15-13-18)19-10-8-7-9-11-19/h7-15,21-22H,16-17H2,1-6H3/t21-,22?/m1/s1.
What are the key properties of tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53312072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).