(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane

C13H16N4O — CID 97305426

IUPAC(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane
SMILES[N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)CC12COC2
InChIInChI=1S/C13H16N4O/c14-16-15-12-7-17(8-13(12)9-18-10-13)6-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1
InChIKeyCCKQZWPXAFIPMK-GFCCVEGCSA-N
MW244.30 g/mol
LogP2.20
Rot. Bonds3

About (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane

(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane (PubChem CID 97305426) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane
PubChem CID97305426
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane
SMILES[N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)CC12COC2
InChIInChI=1S/C13H16N4O/c14-16-15-12-7-17(8-13(12)9-18-10-13)6-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1
InChIKeyCCKQZWPXAFIPMK-GFCCVEGCSA-N
XLogP2.20
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.20
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'}

Analyze (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-azido-5-benzyl-5-azaspiro[2.4]heptane
CID 139332390
[4-azido-1-benzyl-3-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 139788187
2-benzyl-8-oxa-2-azaspiro[4.5]decan-4-amine
CID 83825243
4-azido-1-benzylpyrrolidin-3-ol
CID 14612532
5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923
(3R)-3-azido-1-benzylpiperidine
CID 130647613
4-azido-1-benzylpiperidin-3-ol
CID 76766265
tert-butyl N-(7-benzyl-2-oxa-7-azaspiro[3.4]octan-5-yl)carbamate
CID 86691374
2-benzyl-8-oxa-2-azaspiro[4.5]decane-4-carbaldehyde
CID 170758168
2-(azidomethyl)-4-benzylmorpholine
CID 19848617
[(8R)-6-benzyl-6-azaspiro[3.4]octan-8-yl]methanamine
CID 125424290
(6S)-8-benzyl-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonane;8-benzyl-2-oxa-5,8-diazaspiro[3.5]nonane
CID 171828702

Frequently Asked Questions

What is the IUPAC name of (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane?
The IUPAC name of (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane (CID 97305426) is (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane.
What is the SMILES notation for (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane?
The canonical SMILES for (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane is [N-]=[N+]=N[C@@H]1CN(Cc2ccccc2)CC12COC2.
What is the InChIKey of (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane?
The InChIKey is CCKQZWPXAFIPMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N4O/c14-16-15-12-7-17(8-13(12)9-18-10-13)6-11-4-2-1-3-5-11/h1-5,12H,6-10H2/t12-/m1/s1.
What are the key properties of (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane?
(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane has a molecular weight of 244.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 97305426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).