4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid

C14H19N3O4 — CID 87480296

IUPAC4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
SMILESN/C(=N/O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19N3O4/c15-13(16-20)11-1-3-12(4-2-11)21-9-10-5-7-17(8-6-10)14(18)19/h1-4,10,20H,5-9H2,(H2,15,16)(H,18,19)
InChIKeyHTPJOOGFXCTYAX-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.55
Rot. Bonds4

About 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid

4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 87480296) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID87480296
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
SMILESN/C(=N/O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19N3O4/c15-13(16-20)11-1-3-12(4-2-11)21-9-10-5-7-17(8-6-10)14(18)19/h1-4,10,20H,5-9H2,(H2,15,16)(H,18,19)
InChIKeyHTPJOOGFXCTYAX-UHFFFAOYSA-N
XLogP1.55
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid (CID 87480296) is 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid is N/C(=N/O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is HTPJOOGFXCTYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-13(16-20)11-1-3-12(4-2-11)21-9-10-5-7-17(8-6-10)14(18)19/h1-4,10,20H,5-9H2,(H2,15,16)(H,18,19).
What are the key properties of 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid?
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87480296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).