3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H13F3N2O3 — CID 102782533

IUPAC3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)C1C(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-6-2-3-18(11(6)12(19)20)13(21)17-7-4-8(14)10(16)9(15)5-7/h4-6,11H,2-3H2,1H3,(H,17,21)(H,19,20)
InChIKeyJDPUFEMQEUFSAW-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.43
Rot. Bonds2

About 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102782533) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID102782533
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)C1C(=O)O
InChIInChI=1S/C13H13F3N2O3/c1-6-2-3-18(11(6)12(19)20)13(21)17-7-4-8(14)10(16)9(15)5-7/h4-6,11H,2-3H2,1H3,(H,17,21)(H,19,20)
InChIKeyJDPUFEMQEUFSAW-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775425
3-methyl-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589330
1-[(3-acetylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776316
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
1-[(3-bromo-4-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071863
1-[(4-ethoxyphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781463
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
1-[(2-fluoro-4-methylphenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071284
1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071248
1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 102782533) is 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)Nc2cc(F)c(F)c(F)c2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JDPUFEMQEUFSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-6-2-3-18(11(6)12(19)20)13(21)17-7-4-8(14)10(16)9(15)5-7/h4-6,11H,2-3H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102782533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).