butyl 2,5-dihydropyrrole-1-carboxylate

C9H15NO2 — CID 15457207

IUPACbutyl 2,5-dihydropyrrole-1-carboxylate
SMILESCCCCOC(=O)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h4-5H,2-3,6-8H2,1H3
InChIKeySSSMZJHZOKUKJE-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.79
Rot. Bonds3

About butyl 2,5-dihydropyrrole-1-carboxylate

butyl 2,5-dihydropyrrole-1-carboxylate (PubChem CID 15457207) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is butyl 2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,5-dihydropyrrole-1-carboxylate
PubChem CID15457207
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namebutyl 2,5-dihydropyrrole-1-carboxylate
SMILESCCCCOC(=O)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h4-5H,2-3,6-8H2,1H3
InChIKeySSSMZJHZOKUKJE-UHFFFAOYSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of butyl 2,5-dihydropyrrole-1-carboxylate (CID 15457207) is butyl 2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for butyl 2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for butyl 2,5-dihydropyrrole-1-carboxylate is CCCCOC(=O)N1CC=CC1.
What is the InChIKey of butyl 2,5-dihydropyrrole-1-carboxylate?
The InChIKey is SSSMZJHZOKUKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h4-5H,2-3,6-8H2,1H3.
What are the key properties of butyl 2,5-dihydropyrrole-1-carboxylate?
butyl 2,5-dihydropyrrole-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 15457207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).