(1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene

C14H23N3O3 — CID 118226227

IUPAC(1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene
SMILES[N-]=[N+]=NCCOCCOCCOC[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H23N3O3/c15-17-16-3-4-18-5-6-19-7-8-20-11-14-10-12-1-2-13(14)9-12/h1-2,12-14H,3-11H2/t12-,13+,14+/m0/s1
InChIKeySZFCHOCWOJGPQV-BFHYXJOUSA-N
MW281.36 g/mol
LogP2.56
Rot. Bonds11

About (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene

(1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 118226227) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID118226227
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene
SMILES[N-]=[N+]=NCCOCCOCCOC[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H23N3O3/c15-17-16-3-4-18-5-6-19-7-8-20-11-14-10-12-1-2-13(14)9-12/h1-2,12-14H,3-11H2/t12-,13+,14+/m0/s1
InChIKeySZFCHOCWOJGPQV-BFHYXJOUSA-N
XLogP2.56
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene (CID 118226227) is (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene is [N-]=[N+]=NCCOCCOCCOC[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is SZFCHOCWOJGPQV-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H23N3O3/c15-17-16-3-4-18-5-6-19-7-8-20-11-14-10-12-1-2-13(14)9-12/h1-2,12-14H,3-11H2/t12-,13+,14+/m0/s1.
What are the key properties of (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene?
(1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 281.36 g/mol, XLogP of 2.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 118226227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).