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

C11H21N3O2 — CID 121204365

IUPAC2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide
SMILESCOCC12CCCC1CN(C/C(N)=N/O)C2
InChIInChI=1S/C11H21N3O2/c1-16-8-11-4-2-3-9(11)5-14(7-11)6-10(12)13-15/h9,15H,2-8H2,1H3,(H2,12,13)
InChIKeyYDMDOMSCZVRWKO-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.48
Rot. Bonds4

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

2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide (PubChem CID 121204365) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide
PubChem CID121204365
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide
SMILESCOCC12CCCC1CN(C/C(N)=N/O)C2
InChIInChI=1S/C11H21N3O2/c1-16-8-11-4-2-3-9(11)5-14(7-11)6-10(12)13-15/h9,15H,2-8H2,1H3,(H2,12,13)
InChIKeyYDMDOMSCZVRWKO-UHFFFAOYSA-N
XLogP0.48
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide (CID 121204365) is 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide is COCC12CCCC1CN(C/C(N)=N/O)C2.
What is the InChIKey of 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide?
The InChIKey is YDMDOMSCZVRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-16-8-11-4-2-3-9(11)5-14(7-11)6-10(12)13-15/h9,15H,2-8H2,1H3,(H2,12,13).
What are the key properties of 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide?
2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide has a molecular weight of 227.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 121204365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).