(3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one

C13H23N3O4 — CID 118686827

IUPAC(3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one
SMILESCCCCOC[C@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1OCCCC
InChIInChI=1S/C13H23N3O4/c1-3-5-7-18-9-10-12(19-8-6-4-2)11(15-16-14)13(17)20-10/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyGJVBRZMCRBZLGW-IJLUTSLNSA-N
MW285.34 g/mol
LogP2.59
Rot. Bonds10

About (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one

(3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one (PubChem CID 118686827) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one
PubChem CID118686827
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one
SMILESCCCCOC[C@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1OCCCC
InChIInChI=1S/C13H23N3O4/c1-3-5-7-18-9-10-12(19-8-6-4-2)11(15-16-14)13(17)20-10/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyGJVBRZMCRBZLGW-IJLUTSLNSA-N
XLogP2.59
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-4-butoxy-5-(butoxymethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one (CID 118686827) is (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one is CCCCOC[C@H]1OC(=O)[C@H](N=[N+]=[N-])[C@@H]1OCCCC.
What is the InChIKey of (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one?
The InChIKey is GJVBRZMCRBZLGW-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-5-7-18-9-10-12(19-8-6-4-2)11(15-16-14)13(17)20-10/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one?
(3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one has a molecular weight of 285.34 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-azido-4-butoxy-5-(butoxymethyl)oxolan-2-one is sourced from PubChem (CID 118686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).