1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone

C11H18N4O2 — CID 121204371

IUPAC1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone
SMILESCOCC12CCCC1CN(C(=O)CN=[N+]=[N-])C2
InChIInChI=1S/C11H18N4O2/c1-17-8-11-4-2-3-9(11)6-15(7-11)10(16)5-13-14-12/h9H,2-8H2,1H3
InChIKeyKCZVZWBVKXXFME-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.57
Rot. Bonds4

About 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone

1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone (PubChem CID 121204371) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone.

Molecular Properties

Compound Name1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone
PubChem CID121204371
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone
SMILESCOCC12CCCC1CN(C(=O)CN=[N+]=[N-])C2
InChIInChI=1S/C11H18N4O2/c1-17-8-11-4-2-3-9(11)6-15(7-11)10(16)5-13-14-12/h9H,2-8H2,1H3
InChIKeyKCZVZWBVKXXFME-UHFFFAOYSA-N
XLogP1.57
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone?
The IUPAC name of 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone (CID 121204371) is 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone.
What is the SMILES notation for 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone?
The canonical SMILES for 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone is COCC12CCCC1CN(C(=O)CN=[N+]=[N-])C2.
What is the InChIKey of 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone?
The InChIKey is KCZVZWBVKXXFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-17-8-11-4-2-3-9(11)6-15(7-11)10(16)5-13-14-12/h9H,2-8H2,1H3.
What are the key properties of 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone?
1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone has a molecular weight of 238.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-azidoethanone is sourced from PubChem (CID 121204371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).