(2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid

C16H23NO3 — CID 69264474

IUPAC(2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](O)CN(C(=O)O)[C@]1(C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-15(2,3)13-12(18)10-17(14(19)20)16(13,4)11-8-6-5-7-9-11/h5-9,12-13,18H,10H2,1-4H3,(H,19,20)/t12-,13?,16-/m1/s1
InChIKeySBSABJSHDRRYLB-PTLQBWSTSA-N
MW277.36 g/mol
LogP2.92
Rot. Bonds1

About (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid

(2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid (PubChem CID 69264474) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid
PubChem CID69264474
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](O)CN(C(=O)O)[C@]1(C)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-15(2,3)13-12(18)10-17(14(19)20)16(13,4)11-8-6-5-7-9-11/h5-9,12-13,18H,10H2,1-4H3,(H,19,20)/t12-,13?,16-/m1/s1
InChIKeySBSABJSHDRRYLB-PTLQBWSTSA-N
XLogP2.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid 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 (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid (CID 69264474) is (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](O)CN(C(=O)O)[C@]1(C)c1ccccc1.
What is the InChIKey of (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is SBSABJSHDRRYLB-PTLQBWSTSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2,3)13-12(18)10-17(14(19)20)16(13,4)11-8-6-5-7-9-11/h5-9,12-13,18H,10H2,1-4H3,(H,19,20)/t12-,13?,16-/m1/s1.
What are the key properties of (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid?
(2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-tert-butyl-4-hydroxy-2-methyl-2-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69264474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).