methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C15H18F3NO2 — CID 117270201

IUPACmethyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(Cc2ccc(C(F)(F)F)cc2)CN1
InChIInChI=1S/C15H18F3NO2/c1-14(13(20)21-2)8-11(9-19-14)7-10-3-5-12(6-4-10)15(16,17)18/h3-6,11,19H,7-9H2,1-2H3
InChIKeyHLUHNQXHCANGHH-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 117270201) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID117270201
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(Cc2ccc(C(F)(F)F)cc2)CN1
InChIInChI=1S/C15H18F3NO2/c1-14(13(20)21-2)8-11(9-19-14)7-10-3-5-12(6-4-10)15(16,17)18/h3-6,11,19H,7-9H2,1-2H3
InChIKeyHLUHNQXHCANGHH-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991916
(2S,4S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991917
(4S)-4-[(3-fluorophenyl)methyl]-L-Proline hydrochloride
CID 54584744
(2S,4R)-4-(3-Fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761968
(2S,4S)-4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 54583758
(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 54583759
(4R)-4-((4-(Trifluoromethyl)phenyl)methyl)-L-proline--hydrogen chloride (1/1)
CID 2762030
L-Phenylalanine, N-(trifluoroacetyl)-, methyl ester
CID 7015717
4-[(3-Fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 21923351
(2S,4R)-4-(2-Fluorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 2761965
(2S,4R)-4-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 2761970

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 117270201) is methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1(C)CC(Cc2ccc(C(F)(F)F)cc2)CN1.
What is the InChIKey of methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is HLUHNQXHCANGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(13(20)21-2)8-11(9-19-14)7-10-3-5-12(6-4-10)15(16,17)18/h3-6,11,19H,7-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 117270201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).