tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C19H26F3NO3 — CID 156694549

IUPACtert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO3/c1-5-25-12-16-10-14(11-23(16)17(24)26-18(2,3)4)13-6-8-15(9-7-13)19(20,21)22/h6-9,14,16H,5,10-12H2,1-4H3/t14?,16-/m0/s1
InChIKeyKDINBAJIXUWPDM-WMCAAGNKSA-N
MW373.42 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 156694549) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID156694549
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO3/c1-5-25-12-16-10-14(11-23(16)17(24)26-18(2,3)4)13-6-8-15(9-7-13)19(20,21)22/h6-9,14,16H,5,10-12H2,1-4H3/t14?,16-/m0/s1
InChIKeyKDINBAJIXUWPDM-WMCAAGNKSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 156694549) is tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is KDINBAJIXUWPDM-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-5-25-12-16-10-14(11-23(16)17(24)26-18(2,3)4)13-6-8-15(9-7-13)19(20,21)22/h6-9,14,16H,5,10-12H2,1-4H3/t14?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156694549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).