1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C7H8F3N7O — CID 21103635

IUPAC1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3N7O/c8-7(9,10)6(18)17-3-4(14-16-12)1-5(17)2-13-15-11/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyFQBBUHMJMBSKOL-WHFBIAKZSA-N
MW263.18 g/mol
LogP2.14
Rot. Bonds3

About 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 21103635) has the molecular formula C7H8F3N7O and a molecular weight of 263.18 g/mol. Its IUPAC name is 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID21103635
Molecular FormulaC7H8F3N7O
Molecular Weight263.18 g/mol
Exact Mass263.07
IUPAC Name1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=NC[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)C(F)(F)F
InChIInChI=1S/C7H8F3N7O/c8-7(9,10)6(18)17-3-4(14-16-12)1-5(17)2-13-15-11/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyFQBBUHMJMBSKOL-WHFBIAKZSA-N
XLogP2.14
TPSA117.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 21103635) is 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is [N-]=[N+]=NC[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is FQBBUHMJMBSKOL-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H8F3N7O/c8-7(9,10)6(18)17-3-4(14-16-12)1-5(17)2-13-15-11/h4-5H,1-3H2/t4-,5-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 263.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-azido-2-(azidomethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 21103635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).