(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid

C16H23NO4 — CID 141395897

IUPAC(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(CO)[C@@H](c2ccc(O)cc2)CCN1C(=O)O
InChIInChI=1S/C16H23NO4/c1-15(2,3)16(10-18)13(8-9-17(16)14(20)21)11-4-6-12(19)7-5-11/h4-7,13,18-19H,8-10H2,1-3H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyZHHFOBPWBGKUCE-CZUORRHYSA-N
MW293.36 g/mol
LogP2.64
Rot. Bonds2

About (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid

(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid (PubChem CID 141395897) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid
PubChem CID141395897
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1(CO)[C@@H](c2ccc(O)cc2)CCN1C(=O)O
InChIInChI=1S/C16H23NO4/c1-15(2,3)16(10-18)13(8-9-17(16)14(20)21)11-4-6-12(19)7-5-11/h4-7,13,18-19H,8-10H2,1-3H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyZHHFOBPWBGKUCE-CZUORRHYSA-N
XLogP2.64
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-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 (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid (CID 141395897) is (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1(CO)[C@@H](c2ccc(O)cc2)CCN1C(=O)O.
What is the InChIKey of (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZHHFOBPWBGKUCE-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2,3)16(10-18)13(8-9-17(16)14(20)21)11-4-6-12(19)7-5-11/h4-7,13,18-19H,8-10H2,1-3H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid?
(2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-tert-butyl-2-(hydroxymethyl)-3-(4-hydroxyphenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141395897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).