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

C12H11F3N2O3 — CID 62812905

IUPAC1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C12H11F3N2O3/c13-6-4-7(14)10(15)8(5-6)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)
InChIKeyZAYZCKOOEQIRDT-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.18
Rot. Bonds2

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

1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 62812905) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID62812905
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C12H11F3N2O3/c13-6-4-7(14)10(15)8(5-6)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)
InChIKeyZAYZCKOOEQIRDT-UHFFFAOYSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
(2R)-1-[(4-bromo-3-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79006578
(2R)-1-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922581
1-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114254226
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576495
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 62812905) is 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZAYZCKOOEQIRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c13-6-4-7(14)10(15)8(5-6)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19).
What are the key properties of 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62812905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).