1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N2O3 — CID 63708380

IUPAC1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)c1ccc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)12(11(20)21)5-6-18(7-12)9-3-1-8(2-4-9)10(17)19/h1-4H,5-7H2,(H2,17,19)(H,20,21)
InChIKeyJOAFSNXRMAVYJB-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.63
Rot. Bonds3

About 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708380) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708380
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)c1ccc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)12(11(20)21)5-6-18(7-12)9-3-1-8(2-4-9)10(17)19/h1-4H,5-7H2,(H2,17,19)(H,20,21)
InChIKeyJOAFSNXRMAVYJB-UHFFFAOYSA-N
XLogP1.63
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708380) is 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NC(=O)c1ccc(N2CCC(C(=O)O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JOAFSNXRMAVYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)12(11(20)21)5-6-18(7-12)9-3-1-8(2-4-9)10(17)19/h1-4H,5-7H2,(H2,17,19)(H,20,21).
What are the key properties of 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).