tert-butyl 2,5-dihydropyrrole-1-carboxylate

C9H15NO2 — CID 5148195

IUPACtert-butyl 2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChIKeyYEBDZDMYLQHGGZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.79
Rot. Bonds

About tert-butyl 2,5-dihydropyrrole-1-carboxylate

tert-butyl 2,5-dihydropyrrole-1-carboxylate (PubChem CID 5148195) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl 2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dihydropyrrole-1-carboxylate
PubChem CID5148195
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl 2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1
InChIInChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3
InChIKeyYEBDZDMYLQHGGZ-UHFFFAOYSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dihydropyrrole-1-carboxylate (CID 5148195) is tert-butyl 2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1.
What is the InChIKey of tert-butyl 2,5-dihydropyrrole-1-carboxylate?
The InChIKey is YEBDZDMYLQHGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl 2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2,5-dihydropyrrole-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 5148195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).