3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid

C14H14F3NO4 — CID 91603586

IUPAC3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO4/c1-13(11(19)20)7-18(12(21)22)6-10(13)8-2-4-9(5-3-8)14(15,16)17/h2-5,10H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyBVEPKPNMUSZCNO-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.87
Rot. Bonds2

About 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid

3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid (PubChem CID 91603586) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid
PubChem CID91603586
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO4/c1-13(11(19)20)7-18(12(21)22)6-10(13)8-2-4-9(5-3-8)14(15,16)17/h2-5,10H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyBVEPKPNMUSZCNO-UHFFFAOYSA-N
XLogP2.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
CID 121318402
2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
CID 175364146
4-hydroxy-3-methylpyrrolidine-1,3-dicarboxylic acid
CID 91142406
4-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1,3-dicarboxylic acid
CID 123227827
(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175509150
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158375
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid (CID 91603586) is 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid is CC1(C(=O)O)CN(C(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is BVEPKPNMUSZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-13(11(19)20)7-18(12(21)22)6-10(13)8-2-4-9(5-3-8)14(15,16)17/h2-5,10H,6-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid?
3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 91603586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).