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

C6H9N3O3 — CID 25209632

IUPAC(3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one
SMILESCO[C@H]1[C@H](C)OC(=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-3-5(11-2)4(8-9-7)6(10)12-3/h3-5H,1-2H3/t3-,4-,5-/m0/s1
InChIKeyMCAKXULKLDWYMD-YUPRTTJUSA-N
MW171.16 g/mol
LogP0.63
Rot. Bonds2

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

(3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one (PubChem CID 25209632) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one
PubChem CID25209632
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one
SMILESCO[C@H]1[C@H](C)OC(=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-3-5(11-2)4(8-9-7)6(10)12-3/h3-5H,1-2H3/t3-,4-,5-/m0/s1
InChIKeyMCAKXULKLDWYMD-YUPRTTJUSA-N
XLogP0.63
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.63
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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Related Compounds

CID 21596949
CID 21596949
CID 14525640
CID 14525640
CID 118686827
CID 118686827
CID 12541113
CID 12541113
CID 14525641
CID 14525641
CID 14607602
CID 14607602
CID 25209285
CID 25209285
CID 25209450
CID 25209450
CID 74429892
CID 74429892

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one (CID 25209632) is (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one is CO[C@H]1[C@H](C)OC(=O)[C@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one?
The InChIKey is MCAKXULKLDWYMD-YUPRTTJUSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-3-5(11-2)4(8-9-7)6(10)12-3/h3-5H,1-2H3/t3-,4-,5-/m0/s1.
What are the key properties of (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one?
(3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one has a molecular weight of 171.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-azido-4-methoxy-5-methyloxolan-2-one is sourced from PubChem (CID 25209632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).