tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate

C19H22F3NO3 — CID 171092842

IUPACtert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3NO3/c1-18(2,3)26-17(25)23-11-10-13(12-23)4-9-16(24)14-5-7-15(8-6-14)19(20,21)22/h5-8,13,16,24H,10-12H2,1-3H3
InChIKeyKHCJYPNDCYMUNL-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate (PubChem CID 171092842) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate
PubChem CID171092842
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Nametert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3NO3/c1-18(2,3)26-17(25)23-11-10-13(12-23)4-9-16(24)14-5-7-15(8-6-14)19(20,21)22/h5-8,13,16,24H,10-12H2,1-3H3
InChIKeyKHCJYPNDCYMUNL-UHFFFAOYSA-N
XLogP4.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl (3R)-3-(3-methoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 176931469
tert-butyl 3-[(1S)-2-(methylamino)-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 67775565
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate (CID 171092842) is tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#CC(O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is KHCJYPNDCYMUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-18(2,3)26-17(25)23-11-10-13(12-23)4-9-16(24)14-5-7-15(8-6-14)19(20,21)22/h5-8,13,16,24H,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171092842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).