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

C19H26N4O3 — CID 18407648

IUPAC3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC3CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c20-19(21)15-3-1-14(2-4-15)17-12-16(26-22-17)11-13-5-8-23(9-6-13)10-7-18(24)25/h1-4,13,16H,5-12H2,(H3,20,21)(H,24,25)
InChIKeyIOCBWHPCZWJJKB-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.04
Rot. Bonds7

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

3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid (PubChem CID 18407648) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
PubChem CID18407648
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC3CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c20-19(21)15-3-1-14(2-4-15)17-12-16(26-22-17)11-13-5-8-23(9-6-13)10-7-18(24)25/h1-4,13,16H,5-12H2,(H3,20,21)(H,24,25)
InChIKeyIOCBWHPCZWJJKB-UHFFFAOYSA-N
XLogP2.04
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.04
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 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid (CID 18407648) is 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC3CCN(CCC(=O)O)CC3)C2)cc1.
What is the InChIKey of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is IOCBWHPCZWJJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c20-19(21)15-3-1-14(2-4-15)17-12-16(26-22-17)11-13-5-8-23(9-6-13)10-7-18(24)25/h1-4,13,16H,5-12H2,(H3,20,21)(H,24,25).
What are the key properties of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid?
3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 18407648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).