lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate

C9H12LiNO2 — CID 12679447

IUPAClithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate
SMILESCC(C)(C)OC(=O)n1[c-]ccc1.[Li+]
InChIInChI=1S/C9H12NO2.Li/c1-9(2,3)12-8(11)10-6-4-5-7-10;/h4-6H,1-3H3;/q-1;+1
InChIKeyMNYBUJRWLBCWSC-UHFFFAOYSA-N
MW173.14 g/mol
LogP-0.92
Rot. Bonds

About lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate

lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate (PubChem CID 12679447) has the molecular formula C9H12LiNO2 and a molecular weight of 173.14 g/mol. Its IUPAC name is lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate
PubChem CID12679447
Molecular FormulaC9H12LiNO2
Molecular Weight173.14 g/mol
Exact Mass173.10
IUPAC Namelithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate
SMILESCC(C)(C)OC(=O)n1[c-]ccc1.[Li+]
InChIInChI=1S/C9H12NO2.Li/c1-9(2,3)12-8(11)10-6-4-5-7-10;/h4-6H,1-3H3;/q-1;+1
InChIKeyMNYBUJRWLBCWSC-UHFFFAOYSA-N
XLogP-0.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate (CID 12679447) is lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate is CC(C)(C)OC(=O)n1[c-]ccc1.[Li+].
What is the InChIKey of lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate?
The InChIKey is MNYBUJRWLBCWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2.Li/c1-9(2,3)12-8(11)10-6-4-5-7-10;/h4-6H,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate?
lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate has a molecular weight of 173.14 g/mol, XLogP of -0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 2H-pyrrol-2-ide-1-carboxylate is sourced from PubChem (CID 12679447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).