(3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one

C7H11N3O2 — CID 118683753

IUPAC(3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one
SMILESCC[C@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C7H11N3O2/c1-3-5-4(2)6(9-10-8)7(11)12-5/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1
InChIKeyOYBDIPZYRNCNAR-HSUXUTPPSA-N
MW169.18 g/mol
LogP1.64
Rot. Bonds2

About (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one

(3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one (PubChem CID 118683753) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one
PubChem CID118683753
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one
SMILESCC[C@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C7H11N3O2/c1-3-5-4(2)6(9-10-8)7(11)12-5/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1
InChIKeyOYBDIPZYRNCNAR-HSUXUTPPSA-N
XLogP1.64
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.64
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 (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one?
The IUPAC name of (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one (CID 118683753) is (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one is CC[C@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1C.
What is the InChIKey of (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one?
The InChIKey is OYBDIPZYRNCNAR-HSUXUTPPSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-3-5-4(2)6(9-10-8)7(11)12-5/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1.
What are the key properties of (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one?
(3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one has a molecular weight of 169.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-azido-5-ethyl-4-methyloxolan-2-one is sourced from PubChem (CID 118683753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).