1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H18F3NO3 — CID 63708341

IUPAC1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CC1=CCCCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)13(12(20)21)6-7-18(9-13)11(19)8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,20,21)
InChIKeyFVELICFYYIKPTP-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.74
Rot. Bonds3

About 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708341) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708341
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CC1=CCCCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)13(12(20)21)6-7-18(9-13)11(19)8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,20,21)
InChIKeyFVELICFYYIKPTP-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.74
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-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708341) is 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CC1=CCCCC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FVELICFYYIKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)13(12(20)21)6-7-18(9-13)11(19)8-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).