3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C9H15NO3 — CID 13297832

IUPAC3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESC/C(=N\O)C1CC(C(=O)O)C1(C)C
InChIInChI=1S/C9H15NO3/c1-5(10-13)6-4-7(8(11)12)9(6,2)3/h6-7,13H,4H2,1-3H3,(H,11,12)/b10-5+
InChIKeyYOIRZJVLRCWQHH-BJMVGYQFSA-N
MW185.22 g/mol
LogP1.58
Rot. Bonds2

About 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 13297832) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID13297832
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESC/C(=N\O)C1CC(C(=O)O)C1(C)C
InChIInChI=1S/C9H15NO3/c1-5(10-13)6-4-7(8(11)12)9(6,2)3/h6-7,13H,4H2,1-3H3,(H,11,12)/b10-5+
InChIKeyYOIRZJVLRCWQHH-BJMVGYQFSA-N
XLogP1.58
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 13297832) is 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C/C(=N\O)C1CC(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is YOIRZJVLRCWQHH-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5(10-13)6-4-7(8(11)12)9(6,2)3/h6-7,13H,4H2,1-3H3,(H,11,12)/b10-5+.
What are the key properties of 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 13297832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).