(3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one

C14H18ClNO — CID 102206936

IUPAC(3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@H](Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C14H18ClNO/c1-14(2,3)16-12(9-11(15)13(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeyLHHYSONYHYDLPQ-RYUDHWBXSA-N
MW251.76 g/mol
LogP3.37
Rot. Bonds1

About (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one

(3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one (PubChem CID 102206936) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one
PubChem CID102206936
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)[C@@H](Cl)C[C@H]1c1ccccc1
InChIInChI=1S/C14H18ClNO/c1-14(2,3)16-12(9-11(15)13(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1
InChIKeyLHHYSONYHYDLPQ-RYUDHWBXSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one (CID 102206936) is (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one is CC(C)(C)N1C(=O)[C@@H](Cl)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one?
The InChIKey is LHHYSONYHYDLPQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,3)16-12(9-11(15)13(16)17)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one?
(3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one has a molecular weight of 251.76 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-tert-butyl-3-chloro-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 102206936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).