2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid

C19H24N4O4 — CID 10384651

IUPAC2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1
InChIInChI=1S/C19H24N4O4/c20-19(21)13-6-4-12(5-7-13)16-10-15(27-22-16)11-17(24)23-8-2-1-3-14(23)9-18(25)26/h4-7,14-15H,1-3,8-11H2,(H3,20,21)(H,25,26)
InChIKeyFCGAIJHNBXQCGH-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.71
Rot. Bonds6

About 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid

2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid (PubChem CID 10384651) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid
PubChem CID10384651
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1
InChIInChI=1S/C19H24N4O4/c20-19(21)13-6-4-12(5-7-13)16-10-15(27-22-16)11-17(24)23-8-2-1-3-14(23)9-18(25)26/h4-7,14-15H,1-3,8-11H2,(H3,20,21)(H,25,26)
InChIKeyFCGAIJHNBXQCGH-UHFFFAOYSA-N
XLogP1.71
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid (CID 10384651) is 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid?
The InChIKey is FCGAIJHNBXQCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c20-19(21)13-6-4-12(5-7-13)16-10-15(27-22-16)11-17(24)23-8-2-1-3-14(23)9-18(25)26/h4-7,14-15H,1-3,8-11H2,(H3,20,21)(H,25,26).
What are the key properties of 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid?
2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid has a molecular weight of 372.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 10384651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).