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

C13H13F3N2O4 — CID 154663306

IUPAC3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESC[C@H](NC(=O)C(=O)c1cc(C(=O)O)c2n1CCC2)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c1-6(13(14,15)16)17-11(20)10(19)9-5-7(12(21)22)8-3-2-4-18(8)9/h5-6H,2-4H2,1H3,(H,17,20)(H,21,22)/t6-/m0/s1
InChIKeyJTHFURMOHYIPGS-LURJTMIESA-N
MW318.25 g/mol
LogP1.38
Rot. Bonds4

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

3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (PubChem CID 154663306) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
PubChem CID154663306
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESC[C@H](NC(=O)C(=O)c1cc(C(=O)O)c2n1CCC2)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c1-6(13(14,15)16)17-11(20)10(19)9-5-7(12(21)22)8-3-2-4-18(8)9/h5-6H,2-4H2,1H3,(H,17,20)(H,21,22)/t6-/m0/s1
InChIKeyJTHFURMOHYIPGS-LURJTMIESA-N
XLogP1.38
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (CID 154663306) is 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is C[C@H](NC(=O)C(=O)c1cc(C(=O)O)c2n1CCC2)C(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The InChIKey is JTHFURMOHYIPGS-LURJTMIESA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-6(13(14,15)16)17-11(20)10(19)9-5-7(12(21)22)8-3-2-4-18(8)9/h5-6H,2-4H2,1H3,(H,17,20)(H,21,22)/t6-/m0/s1.
What are the key properties of 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 154663306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).