3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid

C12H14N2O4 — CID 123332608

IUPAC3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid
SMILESNC(=NO)c1ccc(OC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O4/c13-11(14-17)7-1-3-9(4-2-7)18-10-5-8(6-10)12(15)16/h1-4,8,10,17H,5-6H2,(H2,13,14)(H,15,16)
InChIKeyAHGCGVSSPYMQNX-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.02
Rot. Bonds4

About 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid

3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid (PubChem CID 123332608) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid
PubChem CID123332608
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid
SMILESNC(=NO)c1ccc(OC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C12H14N2O4/c13-11(14-17)7-1-3-9(4-2-7)18-10-5-8(6-10)12(15)16/h1-4,8,10,17H,5-6H2,(H2,13,14)(H,15,16)
InChIKeyAHGCGVSSPYMQNX-UHFFFAOYSA-N
XLogP1.02
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
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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Related Compounds

N'-hydroxy-4-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 43188242
3-(4-chlorophenoxy)cyclobutane-1-carboxylic acid
CID 170716508
N'-hydroxy-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 76999043
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride
CID 165349208
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 87480296
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid (CID 123332608) is 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid is NC(=NO)c1ccc(OC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is AHGCGVSSPYMQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c13-11(14-17)7-1-3-9(4-2-7)18-10-5-8(6-10)12(15)16/h1-4,8,10,17H,5-6H2,(H2,13,14)(H,15,16).
What are the key properties of 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid?
3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123332608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).