tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate

C12H21NO2 — CID 58373884

IUPACtert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate
SMILESCC(C)(C)OC(=O)CCCN1CC=CC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)7-6-10-13-8-4-5-9-13/h4-5H,6-10H2,1-3H3
InChIKeyMPQGQWCRNXUUBE-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.98
Rot. Bonds4

About tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate

tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate (PubChem CID 58373884) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate
PubChem CID58373884
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate
SMILESCC(C)(C)OC(=O)CCCN1CC=CC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)7-6-10-13-8-4-5-9-13/h4-5H,6-10H2,1-3H3
InChIKeyMPQGQWCRNXUUBE-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2,5-dihydropyrrol-1-yl)butanoate?
The IUPAC name of tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate (CID 58373884) is tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate.
What is the SMILES notation for tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate?
The canonical SMILES for tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate is CC(C)(C)OC(=O)CCCN1CC=CC1.
What is the InChIKey of tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate?
The InChIKey is MPQGQWCRNXUUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)7-6-10-13-8-4-5-9-13/h4-5H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate?
tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate has a molecular weight of 211.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,5-dihydropyrrol-1-yl)butanoate is sourced from PubChem (CID 58373884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).