tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C21H29F3N2O5S — CID 67496136

IUPACtert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C21H29F3N2O5S/c1-20(2,3)31-19(27)26-14-16(12-15(26)13-25-8-10-30-11-9-25)32(28,29)18-7-5-4-6-17(18)21(22,23)24/h4-7,15-16H,8-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyODDPYLLIKBCKNW-CVEARBPZSA-N
MW478.53 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 67496136) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID67496136
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Nametert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C21H29F3N2O5S/c1-20(2,3)31-19(27)26-14-16(12-15(26)13-25-8-10-30-11-9-25)32(28,29)18-7-5-4-6-17(18)21(22,23)24/h4-7,15-16H,8-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyODDPYLLIKBCKNW-CVEARBPZSA-N
XLogP3.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 67496136) is tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@@H]1CN1CCOCC1.
What is the InChIKey of tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is ODDPYLLIKBCKNW-CVEARBPZSA-N. The full InChI is InChI=1S/C21H29F3N2O5S/c1-20(2,3)31-19(27)26-14-16(12-15(26)13-25-8-10-30-11-9-25)32(28,29)18-7-5-4-6-17(18)21(22,23)24/h4-7,15-16H,8-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67496136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).