1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H16F3NO2 — CID 76951361

IUPAC1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC=Cc2ccccc2)C1
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)14(13(20)21)8-10-19(11-14)9-4-7-12-5-2-1-3-6-12/h1-7H,8-11H2,(H,20,21)
InChIKeyDXCMWSLYHGMKGB-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.04
Rot. Bonds4

About 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 76951361) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID76951361
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC=Cc2ccccc2)C1
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)14(13(20)21)8-10-19(11-14)9-4-7-12-5-2-1-3-6-12/h1-7H,8-11H2,(H,20,21)
InChIKeyDXCMWSLYHGMKGB-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
3,3,5,5-tetramethyl-1-(3-phenylprop-2-enyl)azepane
CID 151473242
3-ethyl-1-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 76986276
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 122046172
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one
CID 2426092
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
6-[(E)-3-phenylprop-2-enyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 146223900
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 76951361) is 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CC=Cc2ccccc2)C1.
What is the InChIKey of 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DXCMWSLYHGMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-15(17,18)14(13(20)21)8-10-19(11-14)9-4-7-12-5-2-1-3-6-12/h1-7H,8-11H2,(H,20,21).
What are the key properties of 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76951361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).