3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

C13H11F3N2O4 — CID 175887302

IUPAC3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESC/C(=N\C(=O)C(=O)c1cc(C(=O)O)c2n1CCC2)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4/c1-6(13(14,15)16)17-11(20)10(19)9-5-7(12(21)22)8-3-2-4-18(8)9/h5H,2-4H2,1H3,(H,21,22)/b17-6+
InChIKeyQHZKIUICNQMCGC-UBKPWBPPSA-N
MW316.24 g/mol
LogP1.87
Rot. Bonds3

About 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (PubChem CID 175887302) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
PubChem CID175887302
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESC/C(=N\C(=O)C(=O)c1cc(C(=O)O)c2n1CCC2)C(F)(F)F
InChIInChI=1S/C13H11F3N2O4/c1-6(13(14,15)16)17-11(20)10(19)9-5-7(12(21)22)8-3-2-4-18(8)9/h5H,2-4H2,1H3,(H,21,22)/b17-6+
InChIKeyQHZKIUICNQMCGC-UBKPWBPPSA-N
XLogP1.87
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (CID 175887302) is 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is C/C(=N\C(=O)C(=O)c1cc(C(=O)O)c2n1CCC2)C(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The InChIKey is QHZKIUICNQMCGC-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-6(13(14,15)16)17-11(20)10(19)9-5-7(12(21)22)8-3-2-4-18(8)9/h5H,2-4H2,1H3,(H,21,22)/b17-6+.
What are the key properties of 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid has a molecular weight of 316.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(1,1,1-trifluoropropan-2-ylideneamino)acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 175887302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).