1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C14H14F3N3O4 — CID 153409581

IUPAC1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESNC(=O)c1cc(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n1CCC2
InChIInChI=1S/C14H14F3N3O4/c15-14(16,17)13(5-24-6-13)19-12(23)10(21)7-4-9(11(18)22)20-3-1-2-8(7)20/h4H,1-3,5-6H2,(H2,18,22)(H,19,23)
InChIKeyGBKORVJPYJTXGP-UHFFFAOYSA-N
MW345.28 g/mol
LogP0.16
Rot. Bonds4

About 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 153409581) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID153409581
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESNC(=O)c1cc(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n1CCC2
InChIInChI=1S/C14H14F3N3O4/c15-14(16,17)13(5-24-6-13)19-12(23)10(21)7-4-9(11(18)22)20-3-1-2-8(7)20/h4H,1-3,5-6H2,(H2,18,22)(H,19,23)
InChIKeyGBKORVJPYJTXGP-UHFFFAOYSA-N
XLogP0.16
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 153409581) is 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is NC(=O)c1cc(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n1CCC2.
What is the InChIKey of 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GBKORVJPYJTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4/c15-14(16,17)13(5-24-6-13)19-12(23)10(21)7-4-9(11(18)22)20-3-1-2-8(7)20/h4H,1-3,5-6H2,(H2,18,22)(H,19,23).
What are the key properties of 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 345.28 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 153409581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).