1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide

C9H15NO5 — CID 163152557

IUPAC1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide
SMILESC[C@@H]1CC(=O)[C@H](CC(=O)O)[C@H]1C[NH+]([O-])O
InChIInChI=1S/C9H15NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7,10,14H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
InChIKeyNWUFKJYKLSJSSN-QYNIQEEDSA-N
MW217.22 g/mol
LogP-0.93
Rot. Bonds4

About 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide

1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide (PubChem CID 163152557) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide.

Molecular Properties

Compound Name1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide
PubChem CID163152557
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide
SMILESC[C@@H]1CC(=O)[C@H](CC(=O)O)[C@H]1C[NH+]([O-])O
InChIInChI=1S/C9H15NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7,10,14H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
InChIKeyNWUFKJYKLSJSSN-QYNIQEEDSA-N
XLogP-0.93
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide?
The IUPAC name of 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide (CID 163152557) is 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide.
What is the SMILES notation for 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide?
The canonical SMILES for 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide is C[C@@H]1CC(=O)[C@H](CC(=O)O)[C@H]1C[NH+]([O-])O.
What is the InChIKey of 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide?
The InChIKey is NWUFKJYKLSJSSN-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7,10,14H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1.
What are the key properties of 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide?
1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide has a molecular weight of 217.22 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5R)-2-(carboxymethyl)-5-methyl-3-oxocyclopentyl]-N-hydroxymethanamine oxide is sourced from PubChem (CID 163152557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).