(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid

C13H17N3O2 — CID 86675973

IUPAC(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(N2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C13H17N3O2/c14-12(15)9-4-3-5-10(8-9)16-7-2-1-6-11(16)13(17)18/h3-5,8,11H,1-2,6-7H2,(H3,14,15)(H,17,18)/t11-/m0/s1
InChIKeyIWYVIWRSWKSCJF-NSHDSACASA-N
MW247.30 g/mol
LogP1.41
Rot. Bonds3

About (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid

(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid (PubChem CID 86675973) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid
PubChem CID86675973
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(N2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C13H17N3O2/c14-12(15)9-4-3-5-10(8-9)16-7-2-1-6-11(16)13(17)18/h3-5,8,11H,1-2,6-7H2,(H3,14,15)(H,17,18)/t11-/m0/s1
InChIKeyIWYVIWRSWKSCJF-NSHDSACASA-N
XLogP1.41
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid (CID 86675973) is (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid is [H]/N=C(\N)c1cccc(N2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid?
The InChIKey is IWYVIWRSWKSCJF-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2/c14-12(15)9-4-3-5-10(8-9)16-7-2-1-6-11(16)13(17)18/h3-5,8,11H,1-2,6-7H2,(H3,14,15)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid?
(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 86675973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).