2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid

C13H14N2O4 — CID 87077693

IUPAC2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(NOCc1ccccc1)C1C=CCN1C(=O)O
InChIInChI=1S/C13H14N2O4/c16-12(11-7-4-8-15(11)13(17)18)14-19-9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,14,16)(H,17,18)
InChIKeyJZVAPDYBLFUQCI-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.15
Rot. Bonds4

About 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid

2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 87077693) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID87077693
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(NOCc1ccccc1)C1C=CCN1C(=O)O
InChIInChI=1S/C13H14N2O4/c16-12(11-7-4-8-15(11)13(17)18)14-19-9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,14,16)(H,17,18)
InChIKeyJZVAPDYBLFUQCI-UHFFFAOYSA-N
XLogP1.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 87077693) is 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid is O=C(NOCc1ccccc1)C1C=CCN1C(=O)O.
What is the InChIKey of 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is JZVAPDYBLFUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-12(11-7-4-8-15(11)13(17)18)14-19-9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,14,16)(H,17,18).
What are the key properties of 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid?
2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbamoyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 87077693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).