1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3NO3 — CID 63709420

IUPAC1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CC=CCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)12(11(19)20)6-7-17(8-12)10(18)9-4-2-1-3-5-9/h1-2,9H,3-8H2,(H,19,20)
InChIKeyGXNSMEPYUGNHIF-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.21
Rot. Bonds2

About 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709420) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709420
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CC=CCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)12(11(19)20)6-7-17(8-12)10(18)9-4-2-1-3-5-9/h1-2,9H,3-8H2,(H,19,20)
InChIKeyGXNSMEPYUGNHIF-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2-Fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 22960032
6-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
6-[Propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949293
6-[2-Methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949702
6-[Butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932
1-[2-(Cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708341
1-(Bicyclo[2.2.1]hept-5-ene-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709051
1-(2-Cyclopent-2-en-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709238
1-(Cyclopent-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64767361
6-[Methyl(3,3,3-trifluoropropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 65533256
(1S,6R)-6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93905311
(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962177

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709420) is 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(C1CC=CCC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GXNSMEPYUGNHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-13(15,16)12(11(19)20)6-7-17(8-12)10(18)9-4-2-1-3-5-9/h1-2,9H,3-8H2,(H,19,20).
What are the key properties of 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-ene-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).