(3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol

C9H16N4O2 — CID 91364773

IUPAC(3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol
SMILES[N-]=[N+]=N[C@H]1CN(C2CCOCC2)C[C@@H]1O
InChIInChI=1S/C9H16N4O2/c10-12-11-8-5-13(6-9(8)14)7-1-3-15-4-2-7/h7-9,14H,1-6H2/t8-,9-/m0/s1
InChIKeyAGTFLJGUEKECBI-IUCAKERBSA-N
MW212.25 g/mol
LogP0.52
Rot. Bonds2

About (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol

(3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol (PubChem CID 91364773) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol
PubChem CID91364773
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol
SMILES[N-]=[N+]=N[C@H]1CN(C2CCOCC2)C[C@@H]1O
InChIInChI=1S/C9H16N4O2/c10-12-11-8-5-13(6-9(8)14)7-1-3-15-4-2-7/h7-9,14H,1-6H2/t8-,9-/m0/s1
InChIKeyAGTFLJGUEKECBI-IUCAKERBSA-N
XLogP0.52
TPSA81.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
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,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol (CID 91364773) is (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol is [N-]=[N+]=N[C@H]1CN(C2CCOCC2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol?
The InChIKey is AGTFLJGUEKECBI-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-12-11-8-5-13(6-9(8)14)7-1-3-15-4-2-7/h7-9,14H,1-6H2/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol?
(3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol has a molecular weight of 212.25 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-azido-1-(oxan-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 91364773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).