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

C12H15F3N2O3 — CID 63708384

IUPAC1-[1-oxo-1-(prop-2-ynylamino)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/C12H15F3N2O3/c1-3-5-16-9(18)8(2)17-6-4-11(7-17,10(19)20)12(13,14)15/h1,8H,4-7H2,2H3,(H,16,18)(H,19,20)
InChIKeyLFRIQKYNDJINJN-UHFFFAOYSA-N
MW292.26 g/mol
LogP0.46
Rot. Bonds4

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

1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708384) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708384
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[1-oxo-1-(prop-2-ynylamino)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/C12H15F3N2O3/c1-3-5-16-9(18)8(2)17-6-4-11(7-17,10(19)20)12(13,14)15/h1,8H,4-7H2,2H3,(H,16,18)(H,19,20)
InChIKeyLFRIQKYNDJINJN-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708384) is 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-oxo-1-(prop-2-ynylamino)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-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LFRIQKYNDJINJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-3-5-16-9(18)8(2)17-6-4-11(7-17,10(19)20)12(13,14)15/h1,8H,4-7H2,2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 0.46, 4 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-ynylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).