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

C7H11N3O3 — CID 25209285

IUPAC(3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one
SMILESCC[C@H]1OC(=O)[C@@H](N=[N+]=[N-])[C@H]1OC
InChIInChI=1S/C7H11N3O3/c1-3-4-6(12-2)5(9-10-8)7(11)13-4/h4-6H,3H2,1-2H3/t4-,5+,6+/m1/s1
InChIKeyMGKGULWZBIHAJA-SRQIZXRXSA-N
MW185.18 g/mol
LogP1.02
Rot. Bonds3

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

(3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one (PubChem CID 25209285) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one
PubChem CID25209285
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name(3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one
SMILESCC[C@H]1OC(=O)[C@@H](N=[N+]=[N-])[C@H]1OC
InChIInChI=1S/C7H11N3O3/c1-3-4-6(12-2)5(9-10-8)7(11)13-4/h4-6H,3H2,1-2H3/t4-,5+,6+/m1/s1
InChIKeyMGKGULWZBIHAJA-SRQIZXRXSA-N
XLogP1.02
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one (CID 25209285) is (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one is CC[C@H]1OC(=O)[C@@H](N=[N+]=[N-])[C@H]1OC.
What is the InChIKey of (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one?
The InChIKey is MGKGULWZBIHAJA-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-4-6(12-2)5(9-10-8)7(11)13-4/h4-6H,3H2,1-2H3/t4-,5+,6+/m1/s1.
What are the key properties of (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one?
(3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one has a molecular weight of 185.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-azido-5-ethyl-4-methoxyoxolan-2-one is sourced from PubChem (CID 25209285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).