3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

C9H10F3NO3 — CID 167741034

IUPAC3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESC=CC1(C(=O)O)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H10F3NO3/c1-2-8(7(15)16)3-4-13(5-8)6(14)9(10,11)12/h2H,1,3-5H2,(H,15,16)
InChIKeyOTQBIUWEDYXNJO-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.04
Rot. Bonds2

About 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 167741034) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
PubChem CID167741034
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESC=CC1(C(=O)O)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H10F3NO3/c1-2-8(7(15)16)3-4-13(5-8)6(14)9(10,11)12/h2H,1,3-5H2,(H,15,16)
InChIKeyOTQBIUWEDYXNJO-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.04
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

1-acetyl-3-ethenylpyrrolidine-3-carboxylic acid
CID 167731428
1-(4,4-difluoro-3,3-dihydroxypiperidin-1-yl)-2,2,2-trifluoroethanone
CID 135039672
1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156
1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)-2,2,2-trifluoroethanone
CID 91172286
N,3-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
CID 106322158
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406145
1-(3,3-dimethylpyrrolidin-1-yl)-2,2-difluoropropan-1-one
CID 126993688
1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]cyclobutane-1-carboxylic acid
CID 167732166
2,2,2-trifluoro-1-[3-fluoro-3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 162464598
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2-methyl-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
CID 22132138
8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
CID 167715074

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (CID 167741034) is 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is C=CC1(C(=O)O)CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OTQBIUWEDYXNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-2-8(7(15)16)3-4-13(5-8)6(14)9(10,11)12/h2H,1,3-5H2,(H,15,16).
What are the key properties of 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167741034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).