(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid

C21H29F3N2O3 — CID 175104311

IUPAC(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CN2CCOCC2)CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C21H29F3N2O3/c1-19(2,3)20(14-25-8-10-29-11-9-25)12-16(13-26(20)18(27)28)15-4-6-17(7-5-15)21(22,23)24/h4-7,16H,8-14H2,1-3H3,(H,27,28)/t16?,20-/m1/s1
InChIKeyBJCYMSIVEIYAMF-OTOKDRCRSA-N
MW414.47 g/mol
LogP4.29
Rot. Bonds3

About (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 175104311) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid
PubChem CID175104311
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CN2CCOCC2)CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)O
InChIInChI=1S/C21H29F3N2O3/c1-19(2,3)20(14-25-8-10-29-11-9-25)12-16(13-26(20)18(27)28)15-4-6-17(7-5-15)21(22,23)24/h4-7,16H,8-14H2,1-3H3,(H,27,28)/t16?,20-/m1/s1
InChIKeyBJCYMSIVEIYAMF-OTOKDRCRSA-N
XLogP4.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]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 (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid (CID 175104311) is (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(CN2CCOCC2)CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BJCYMSIVEIYAMF-OTOKDRCRSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-19(2,3)20(14-25-8-10-29-11-9-25)12-16(13-26(20)18(27)28)15-4-6-17(7-5-15)21(22,23)24/h4-7,16H,8-14H2,1-3H3,(H,27,28)/t16?,20-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175104311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).