1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

C16H17ClF3NO3 — CID 126767347

IUPAC1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(=CC(=O)N1CCC(C(=O)O)C1)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C16H16F3NO3.ClH/c1-10(11-2-4-13(5-3-11)16(17,18)19)8-14(21)20-7-6-12(9-20)15(22)23;/h2-5,8,12H,6-7,9H2,1H3,(H,22,23);1H
InChIKeyLVZGFLSPJGEVKD-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.46
Rot. Bonds3

About 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 126767347) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID126767347
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(=CC(=O)N1CCC(C(=O)O)C1)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C16H16F3NO3.ClH/c1-10(11-2-4-13(5-3-11)16(17,18)19)8-14(21)20-7-6-12(9-20)15(22)23;/h2-5,8,12H,6-7,9H2,1H3,(H,22,23);1H
InChIKeyLVZGFLSPJGEVKD-UHFFFAOYSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108
(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 69356627
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126776079
1-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 25308165
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
(3S)-1-[(2R,3S)-1-methyl-5-oxo-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148744
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
1-(3,3-dicyclopropylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 126782847
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 126767347) is 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is CC(=CC(=O)N1CCC(C(=O)O)C1)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is LVZGFLSPJGEVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3.ClH/c1-10(11-2-4-13(5-3-11)16(17,18)19)8-14(21)20-7-6-12(9-20)15(22)23;/h2-5,8,12H,6-7,9H2,1H3,(H,22,23);1H.
What are the key properties of 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 363.76 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 126767347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).