(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid

C9H10F3NO3 — CID 70588084

IUPAC(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)4-3-7(14)13-5-1-2-6(13)8(15)16/h3-4,6H,1-2,5H2,(H,15,16)/b4-3+/t6-/m0/s1
InChIKeyFRBVLCHJXRAYMK-YUDCMIJISA-N
MW237.18 g/mol
LogP1.18
Rot. Bonds2

About (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70588084) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID70588084
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)4-3-7(14)13-5-1-2-6(13)8(15)16/h3-4,6H,1-2,5H2,(H,15,16)/b4-3+/t6-/m0/s1
InChIKeyFRBVLCHJXRAYMK-YUDCMIJISA-N
XLogP1.18
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 ≤ 51.18
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

L-Proline, 1-[(2E)-1-oxo-2-butenyl]-
CID 12371321
Acryloyl-l-proline
CID 15705248
5-Oxo-1-(1-oxoallyl)-L-proline
CID 12735680
(2S)-1-(4,4,4-trifluorobut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 53814053
tert-butyl (2S)-1-(4,4,4-trifluorobut-2-enoyl)pyrrolidine-2-carboxylate
CID 54013044
tert-butyl (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylate
CID 70588400
1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]pyrrolidine-2-carboxylic acid
CID 89976376
1-(4,4,4-Trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
CID 123249043
(2S,4R)-4-fluoro-1-prop-2-enoylpyrrolidine-2-carboxylic acid
CID 138491021
1-[(E)-4,4-difluoro-3-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
CID 162545476
(2R)-5-amino-2-(2,5-dioxopyrrol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 176307711
1-Prop-2-enoylpyrrolidine-2-carboxylic acid
CID 324230

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid (CID 70588084) is (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FRBVLCHJXRAYMK-YUDCMIJISA-N. The full InChI is InChI=1S/C9H10F3NO3/c10-9(11,12)4-3-7(14)13-5-1-2-6(13)8(15)16/h3-4,6H,1-2,5H2,(H,15,16)/b4-3+/t6-/m0/s1.
What are the key properties of (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4,4,4-trifluorobut-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).