(5S)-1-tert-butyl-5-phenylpyrrolidin-3-one

C14H19NO — CID 69330365

IUPAC(5S)-1-tert-butyl-5-phenylpyrrolidin-3-one
SMILESCC(C)(C)N1CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO/c1-14(2,3)15-10-12(16)9-13(15)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUNIKFAJLPIJCJC-ZDUSSCGKSA-N
MW217.31 g/mol
LogP2.80
Rot. Bonds1

About (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one

(5S)-1-tert-butyl-5-phenylpyrrolidin-3-one (PubChem CID 69330365) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one.

Molecular Properties

Compound Name(5S)-1-tert-butyl-5-phenylpyrrolidin-3-one
PubChem CID69330365
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(5S)-1-tert-butyl-5-phenylpyrrolidin-3-one
SMILESCC(C)(C)N1CC(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO/c1-14(2,3)15-10-12(16)9-13(15)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyUNIKFAJLPIJCJC-ZDUSSCGKSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine
CID 163924303
CID 53232340
CID 53232340
1-methyl-6-phenylpiperidine-2,4-dione
CID 10035783
(5R,8aS)-2-methylidene-5-phenyl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 11333630
1-nitroso-2,6-diphenylpiperidin-4-one
CID 14663661
1-tert-butyl-4-phenylpiperidine-2,6-dione
CID 59551400
(3R,5S,8aS)-3-methyl-5-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 102437913
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
1,2-diphenylpiperidin-4-one
CID 56846102
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
(2S)-1-cyclopropyl-2-phenylpiperidin-4-one
CID 125181070
(2S)-4-oxo-1-tritylpyrrolidine-2-carboxylic acid
CID 69352190

Frequently Asked Questions

What is the IUPAC name of (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one?
The IUPAC name of (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one (CID 69330365) is (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one.
What is the SMILES notation for (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one?
The canonical SMILES for (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one is CC(C)(C)N1CC(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one?
The InChIKey is UNIKFAJLPIJCJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)15-10-12(16)9-13(15)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one?
(5S)-1-tert-butyl-5-phenylpyrrolidin-3-one has a molecular weight of 217.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-tert-butyl-5-phenylpyrrolidin-3-one is sourced from PubChem (CID 69330365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).