1-carbamimidoylpiperidine-4-carboxylic acid

C7H13N3O2 — CID 5152314

IUPAC1-carbamimidoylpiperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCC(C(=O)O)CC1
InChIInChI=1S/C7H13N3O2/c8-7(9)10-3-1-5(2-4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)
InChIKeyDCYAOXOBKROXKE-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.32
Rot. Bonds1

About 1-carbamimidoylpiperidine-4-carboxylic acid

1-carbamimidoylpiperidine-4-carboxylic acid (PubChem CID 5152314) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-carbamimidoylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-carbamimidoylpiperidine-4-carboxylic acid
PubChem CID5152314
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1-carbamimidoylpiperidine-4-carboxylic acid
SMILES[H]/N=C(\N)N1CCC(C(=O)O)CC1
InChIInChI=1S/C7H13N3O2/c8-7(9)10-3-1-5(2-4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)
InChIKeyDCYAOXOBKROXKE-UHFFFAOYSA-N
XLogP-0.32
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoylpiperidine-4-carboxylic acid?
The IUPAC name of 1-carbamimidoylpiperidine-4-carboxylic acid (CID 5152314) is 1-carbamimidoylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-carbamimidoylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-carbamimidoylpiperidine-4-carboxylic acid is [H]/N=C(\N)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-carbamimidoylpiperidine-4-carboxylic acid?
The InChIKey is DCYAOXOBKROXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c8-7(9)10-3-1-5(2-4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12).
What are the key properties of 1-carbamimidoylpiperidine-4-carboxylic acid?
1-carbamimidoylpiperidine-4-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoylpiperidine-4-carboxylic acid is sourced from PubChem (CID 5152314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).