(4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one

C6H9N3O2 — CID 139776973

IUPAC(4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one
SMILES[2H]C[C@@H]1CC(=O)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C6H9N3O2/c1-4-2-6(10)11-5(4)3-8-9-7/h4-5H,2-3H2,1H3/t4-,5-/m1/s1/i1D
InChIKeyLCHSQECRWBTACI-MGVUJODPSA-N
MW156.16 g/mol
LogP1.25
Rot. Bonds3

About (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one

(4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one (PubChem CID 139776973) has the molecular formula C6H9N3O2 and a molecular weight of 156.16 g/mol. Its IUPAC name is (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one
PubChem CID139776973
Molecular FormulaC6H9N3O2
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC Name(4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one
SMILES[2H]C[C@@H]1CC(=O)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C6H9N3O2/c1-4-2-6(10)11-5(4)3-8-9-7/h4-5H,2-3H2,1H3/t4-,5-/m1/s1/i1D
InChIKeyLCHSQECRWBTACI-MGVUJODPSA-N
XLogP1.25
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
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
(4S,5S)-5-(azidomethyl)-4-deuteriooxolan-2-one
CID 11051758
4-Aminomethyl-3-methyl-4-butanolide
CID 129783988
2(3H)-Furanone, 5-(azidomethyl)dihydro-, (S)-
CID 11126355
(5R)-5-(azidomethyl)oxolan-2-one
CID 13416683
5-(Azidomethyl)-3-methanidyloxolan-2-one;yttrium
CID 58120419
5-Azido-2,3,5-trideoxy-3-C-methyl-D-erythro-pentono-1,4-lactone
CID 130761496
(4S,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one
CID 139776971
5-(Azidomethyl)-3-methyloxolan-2-one
CID 10975715
(3S,5R)-5-(azidomethyl)-3-methyloxolan-2-one
CID 11008154
(3S,5S)-5-(azidomethyl)-3-methyloxolan-2-one
CID 21681659
(3R,5S)-5-(azidomethyl)-3-methyloxolan-2-one
CID 23256083

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one?
The IUPAC name of (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one (CID 139776973) is (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one?
The canonical SMILES for (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one is [2H]C[C@@H]1CC(=O)O[C@@H]1CN=[N+]=[N-].
What is the InChIKey of (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one?
The InChIKey is LCHSQECRWBTACI-MGVUJODPSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4-2-6(10)11-5(4)3-8-9-7/h4-5H,2-3H2,1H3/t4-,5-/m1/s1/i1D.
What are the key properties of (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one?
(4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one has a molecular weight of 156.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(azidomethyl)-4-(deuteriomethyl)oxolan-2-one is sourced from PubChem (CID 139776973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).