tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate

C20H26F3NO3 — CID 174333394

IUPACtert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@]1(O)CN(C(=O)OC(C)(C)C)C[C@H]1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO3/c1-5-19(26)13-24(17(25)27-18(2,3)4)12-16(19)11-8-14-6-9-15(10-7-14)20(21,22)23/h5-7,9-10,16,26H,1,8,11-13H2,2-4H3/t16-,19-/m1/s1
InChIKeyHQGHVQZZXIZQFE-VQIMIIECSA-N
MW385.43 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 174333394) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
PubChem CID174333394
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Nametert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
SMILESC=C[C@@]1(O)CN(C(=O)OC(C)(C)C)C[C@H]1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO3/c1-5-19(26)13-24(17(25)27-18(2,3)4)12-16(19)11-8-14-6-9-15(10-7-14)20(21,22)23/h5-7,9-10,16,26H,1,8,11-13H2,2-4H3/t16-,19-/m1/s1
InChIKeyHQGHVQZZXIZQFE-VQIMIIECSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate (CID 174333394) is tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate is C=C[C@@]1(O)CN(C(=O)OC(C)(C)C)C[C@H]1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is HQGHVQZZXIZQFE-VQIMIIECSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-5-19(26)13-24(17(25)27-18(2,3)4)12-16(19)11-8-14-6-9-15(10-7-14)20(21,22)23/h5-7,9-10,16,26H,1,8,11-13H2,2-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174333394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).