methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate

C16H17F6NO2 — CID 155341924

IUPACmethyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(C)c2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H17F6NO2/c1-9(23-6-5-10(8-23)14(24)25-2)12-7-11(15(17,18)19)3-4-13(12)16(20,21)22/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyRYBMSIZERHTEKG-UHFFFAOYSA-N
MW369.31 g/mol
LogP4.28
Rot. Bonds3

About methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate

methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate (PubChem CID 155341924) has the molecular formula C16H17F6NO2 and a molecular weight of 369.31 g/mol. Its IUPAC name is methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate
PubChem CID155341924
Molecular FormulaC16H17F6NO2
Molecular Weight369.31 g/mol
Exact Mass369.12
IUPAC Namemethyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(C)c2cc(C(F)(F)F)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H17F6NO2/c1-9(23-6-5-10(8-23)14(24)25-2)12-7-11(15(17,18)19)3-4-13(12)16(20,21)22/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyRYBMSIZERHTEKG-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate (CID 155341924) is methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(C)c2cc(C(F)(F)F)ccc2C(F)(F)F)C1.
What is the InChIKey of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate?
The InChIKey is RYBMSIZERHTEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO2/c1-9(23-6-5-10(8-23)14(24)25-2)12-7-11(15(17,18)19)3-4-13(12)16(20,21)22/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate?
methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate has a molecular weight of 369.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 155341924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).