amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid

C13H15N3O3 — CID 174487355

IUPACamino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid
SMILESNN(CC1C=CCN1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c14-16(13(18)19)9-11-7-4-8-15(11)12(17)10-5-2-1-3-6-10/h1-7,11H,8-9,14H2,(H,18,19)
InChIKeyGAFLLGCHYFSKHD-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.92
Rot. Bonds3

About amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid

amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid (PubChem CID 174487355) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Nameamino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid
PubChem CID174487355
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameamino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid
SMILESNN(CC1C=CCN1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O3/c14-16(13(18)19)9-11-7-4-8-15(11)12(17)10-5-2-1-3-6-10/h1-7,11H,8-9,14H2,(H,18,19)
InChIKeyGAFLLGCHYFSKHD-UHFFFAOYSA-N
XLogP0.92
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid?
The IUPAC name of amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid (CID 174487355) is amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid.
What is the SMILES notation for amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid?
The canonical SMILES for amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid is NN(CC1C=CCN1C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid?
The InChIKey is GAFLLGCHYFSKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-16(13(18)19)9-11-7-4-8-15(11)12(17)10-5-2-1-3-6-10/h1-7,11H,8-9,14H2,(H,18,19).
What are the key properties of amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid?
amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid has a molecular weight of 261.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(1-benzoyl-2,5-dihydropyrrol-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174487355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).