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

C11H21NO2 — CID 143412058

IUPACtert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC=CC1
InChIInChI=1S/C9H15NO2.C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h4-5H,6-7H2,1-3H3;1-2H3
InChIKeyOMOWTZYSLBLTSE-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.82
Rot. Bonds

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

tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane (PubChem CID 143412058) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
PubChem CID143412058
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC=CC1
InChIInChI=1S/C9H15NO2.C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h4-5H,6-7H2,1-3H3;1-2H3
InChIKeyOMOWTZYSLBLTSE-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
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ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
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tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane (CID 143412058) is tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC=CC1.
What is the InChIKey of tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane?
The InChIKey is OMOWTZYSLBLTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-2/h4-5H,6-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane?
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane has a molecular weight of 199.29 g/mol, XLogP of 2.82, 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;ethane is sourced from PubChem (CID 143412058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).