tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate

C11H17NO2 — CID 11116944

IUPACtert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C11H17NO2/c1-7-6-12-9(8(7)2)10(13)14-11(3,4)5/h6,12H,1-5H3
InChIKeyVBWWFQOWOGUVOA-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.59
Rot. Bonds1

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

tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11116944) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11116944
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C11H17NO2/c1-7-6-12-9(8(7)2)10(13)14-11(3,4)5/h6,12H,1-5H3
InChIKeyVBWWFQOWOGUVOA-UHFFFAOYSA-N
XLogP2.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.59
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-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 11116944) is tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate is Cc1c[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VBWWFQOWOGUVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7-6-12-9(8(7)2)10(13)14-11(3,4)5/h6,12H,1-5H3.
What are the key properties of tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.59, 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-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11116944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).