3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid

C9H15N3O4 — CID 87683347

IUPAC3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid
SMILESCC(=O)O/N=C(/N)C1CCCN(C(=O)O)C1
InChIInChI=1S/C9H15N3O4/c1-6(13)16-11-8(10)7-3-2-4-12(5-7)9(14)15/h7H,2-5H2,1H3,(H2,10,11)(H,14,15)
InChIKeyXNEBODRFTKVFSE-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.21
Rot. Bonds2

About 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid

3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid (PubChem CID 87683347) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid
PubChem CID87683347
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid
SMILESCC(=O)O/N=C(/N)C1CCCN(C(=O)O)C1
InChIInChI=1S/C9H15N3O4/c1-6(13)16-11-8(10)7-3-2-4-12(5-7)9(14)15/h7H,2-5H2,1H3,(H2,10,11)(H,14,15)
InChIKeyXNEBODRFTKVFSE-UHFFFAOYSA-N
XLogP0.21
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.21
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_2', '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'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid (CID 87683347) is 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid is CC(=O)O/N=C(/N)C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid?
The InChIKey is XNEBODRFTKVFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-6(13)16-11-8(10)7-3-2-4-12(5-7)9(14)15/h7H,2-5H2,1H3,(H2,10,11)(H,14,15).
What are the key properties of 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid?
3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N'-acetyloxycarbamimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87683347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).