[1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate

C9H15NO2 — CID 174485702

IUPAC[1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate
SMILESCC(C)(CN1CC=CC1)OC=O
InChIInChI=1S/C9H15NO2/c1-9(2,12-8-11)7-10-5-3-4-6-10/h3-4,8H,5-7H2,1-2H3
InChIKeyBNSFQEXFPIKAHO-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds4

About [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate

[1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate (PubChem CID 174485702) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Name[1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate
PubChem CID174485702
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name[1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate
SMILESCC(C)(CN1CC=CC1)OC=O
InChIInChI=1S/C9H15NO2/c1-9(2,12-8-11)7-10-5-3-4-6-10/h3-4,8H,5-7H2,1-2H3
InChIKeyBNSFQEXFPIKAHO-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate?
The IUPAC name of [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate (CID 174485702) is [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate.
What is the SMILES notation for [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate?
The canonical SMILES for [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate is CC(C)(CN1CC=CC1)OC=O.
What is the InChIKey of [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate?
The InChIKey is BNSFQEXFPIKAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,12-8-11)7-10-5-3-4-6-10/h3-4,8H,5-7H2,1-2H3.
What are the key properties of [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate?
[1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dihydropyrrol-1-yl)-2-methylpropan-2-yl] formate is sourced from PubChem (CID 174485702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).