methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C14H16F3NO2 — CID 134162390

IUPACmethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-18-7-11(12(8-18)13(19)20-2)9-4-3-5-10(6-9)14(15,16)17/h3-6,11-12H,7-8H2,1-2H3
InChIKeyLIOYABYFAWTLBJ-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.52
Rot. Bonds2

About methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 134162390) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID134162390
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C)CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-18-7-11(12(8-18)13(19)20-2)9-4-3-5-10(6-9)14(15,16)17/h3-6,11-12H,7-8H2,1-2H3
InChIKeyLIOYABYFAWTLBJ-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 102568183
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 97478969
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
[(3R)-3-methoxypiperidin-1-yl]-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97212252
[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 118128720
methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
CID 65171178

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 134162390) is methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C1CN(C)CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is LIOYABYFAWTLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-18-7-11(12(8-18)13(19)20-2)9-4-3-5-10(6-9)14(15,16)17/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 134162390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).