tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

C12H19NO2 — CID 585325

IUPACtert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C12H19NO2/c1-7-8(2)10(13-9(7)3)11(14)15-12(4,5)6/h13H,1-6H3
InChIKeyJPUCLUDOOSRGFH-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate (PubChem CID 585325) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
PubChem CID585325
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C12H19NO2/c1-7-8(2)10(13-9(7)3)11(14)15-12(4,5)6/h13H,1-6H3
InChIKeyJPUCLUDOOSRGFH-UHFFFAOYSA-N
XLogP2.90
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate (CID 585325) is tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JPUCLUDOOSRGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7-8(2)10(13-9(7)3)11(14)15-12(4,5)6/h13H,1-6H3.
What are the key properties of tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 585325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).