(5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one

C5H5F2N3O2 — CID 95757492

IUPAC(5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one
SMILES[N-]=[N+]=NC[C@@H]1CC(F)(F)C(=O)O1
InChIInChI=1S/C5H5F2N3O2/c6-5(7)1-3(2-9-10-8)12-4(5)11/h3H,1-2H2/t3-/m0/s1
InChIKeyDZMHURFSQZAGKK-VKHMYHEASA-N
MW177.11 g/mol
LogP1.25
Rot. Bonds2

About (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one

(5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one (PubChem CID 95757492) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one
PubChem CID95757492
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name(5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one
SMILES[N-]=[N+]=NC[C@@H]1CC(F)(F)C(=O)O1
InChIInChI=1S/C5H5F2N3O2/c6-5(7)1-3(2-9-10-8)12-4(5)11/h3H,1-2H2/t3-/m0/s1
InChIKeyDZMHURFSQZAGKK-VKHMYHEASA-N
XLogP1.25
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.25
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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Related Compounds

5-(Azidomethyl)oxolan-2-one
CID 13416682
5-(Azidomethyl)-3-fluorooxolan-2-one
CID 10920795
5-(Azidomethyl)-3,3-difluorooxolan-2-one
CID 49793726
(4S,5S)-5-(azidomethyl)-4-deuteriooxolan-2-one
CID 11051758
(5R)-5-(azidomethyl)-3,3-difluorooxolan-2-one
CID 95757491
5-(Aminomethyl)-3,3-difluorooxolan-2-one
CID 106492211
2(3H)-Furanone, 5-(azidomethyl)dihydro-, (S)-
CID 11126355
(5R)-5-(azidomethyl)oxolan-2-one
CID 13416683

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one?
The IUPAC name of (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one (CID 95757492) is (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one.
What is the SMILES notation for (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one?
The canonical SMILES for (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one is [N-]=[N+]=NC[C@@H]1CC(F)(F)C(=O)O1.
What is the InChIKey of (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one?
The InChIKey is DZMHURFSQZAGKK-VKHMYHEASA-N. The full InChI is InChI=1S/C5H5F2N3O2/c6-5(7)1-3(2-9-10-8)12-4(5)11/h3H,1-2H2/t3-/m0/s1.
What are the key properties of (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one?
(5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one has a molecular weight of 177.11 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(azidomethyl)-3,3-difluorooxolan-2-one is sourced from PubChem (CID 95757492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).