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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Related Compounds

2-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N,N-dimethylbenzamide
CID 10194014
acetic acid;4-[2-oxo-5-[(4-phenylphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 159729512
4-[2-oxo-5-[(4-propoxyphenoxy)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287062
methyl 2-[3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate;hydroiodide
CID 139662327
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
4-[2-oxo-5-(piperazin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 22078396
acetic acid;3-[5-[(4-acetyl-2-methoxyphenoxy)methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 158915368
4-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57281582
4-[2-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57111832
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
CID 70026653
1-[4-[(5S)-5-[[(4-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-4-carboxylic acid
CID 71699199
2-[4-[[3-[4-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]thiophen-3-yl]acetic acid
CID 57056399

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).