1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3 — CID 63709630

IUPAC1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-3-5-16-9(18)8(2)17-6-4-11(7-17,10(19)20)12(13,14)15/h3,8H,1,4-7H2,2H3,(H,16,18)(H,19,20)
InChIKeyIJVDEHZNCSHWQC-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.02
Rot. Bonds5

About 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709630) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709630
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-3-5-16-9(18)8(2)17-6-4-11(7-17,10(19)20)12(13,14)15/h3,8H,1,4-7H2,2H3,(H,16,18)(H,19,20)
InChIKeyIJVDEHZNCSHWQC-UHFFFAOYSA-N
XLogP1.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tfa-N(allyl)Aib-DL-N(Me)Val-Asp-pyrrolidide
CID 169597544
Tfa-N(allyl)Aib-N(Me)Val-Asp-pyrrolidide
CID 169597545
1-[2-(Ethylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226875
1-[2-Oxo-2-(propylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227082
1-[1-(Methylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227257
1-[2-Oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227258
1-[2-(Cyclopropylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227259
3-Methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63148773
1-[1-Oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708384
1-[2-(Butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708392
1-[2-(Propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708699
1-[2-(Ethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708736

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709630) is 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IJVDEHZNCSHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-3-5-16-9(18)8(2)17-6-4-11(7-17,10(19)20)12(13,14)15/h3,8H,1,4-7H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).