2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid

C17H18N4O5 — CID 19356314

IUPAC2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3c[nH]cc3CC(=O)O)OC2=O)cc1
InChIInChI=1S/C17H18N4O5/c18-16(19)10-1-3-12(4-2-10)21-8-13(26-17(21)24)9-25-14-7-20-6-11(14)5-15(22)23/h1-4,6-7,13,20H,5,8-9H2,(H3,18,19)(H,22,23)
InChIKeyJIUKRAUKPOCKFG-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.33
Rot. Bonds7

About 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid

2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid (PubChem CID 19356314) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
PubChem CID19356314
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3c[nH]cc3CC(=O)O)OC2=O)cc1
InChIInChI=1S/C17H18N4O5/c18-16(19)10-1-3-12(4-2-10)21-8-13(26-17(21)24)9-25-14-7-20-6-11(14)5-15(22)23/h1-4,6-7,13,20H,5,8-9H2,(H3,18,19)(H,22,23)
InChIKeyJIUKRAUKPOCKFG-UHFFFAOYSA-N
XLogP1.33
TPSA141.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.33
H-Bond Donors ≤ 54
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-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid (CID 19356314) is 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid is [H]/N=C(\N)c1ccc(N2CC(COc3c[nH]cc3CC(=O)O)OC2=O)cc1.
What is the InChIKey of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid?
The InChIKey is JIUKRAUKPOCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c18-16(19)10-1-3-12(4-2-10)21-8-13(26-17(21)24)9-25-14-7-20-6-11(14)5-15(22)23/h1-4,6-7,13,20H,5,8-9H2,(H3,18,19)(H,22,23).
What are the key properties of 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid?
2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid has a molecular weight of 358.35 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-1H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 19356314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).