1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3NO3 — CID 63709051

IUPAC1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CC2C=CC1C2)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)13(12(20)21)3-4-18(7-13)11(19)10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2,(H,20,21)
InChIKeyIQYGMDHQHGFCAE-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.06
Rot. Bonds2

About 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709051) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709051
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CC2C=CC1C2)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)13(12(20)21)3-4-18(7-13)11(19)10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2,(H,20,21)
InChIKeyIQYGMDHQHGFCAE-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709051) is 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(C1CC2C=CC1C2)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IQYGMDHQHGFCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)13(12(20)21)3-4-18(7-13)11(19)10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2,(H,20,21).
What are the key properties of 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).