(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate

C13H19NO3 — CID 135170493

IUPAC(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate
SMILESCN1C(=O)C=C(C(C)(C)C)C1OC(=O)C1CC1
InChIInChI=1S/C13H19NO3/c1-13(2,3)9-7-10(15)14(4)11(9)17-12(16)8-5-6-8/h7-8,11H,5-6H2,1-4H3
InChIKeyIIEIYTNVVXSJED-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.71
Rot. Bonds2

About (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate

(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate (PubChem CID 135170493) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate
PubChem CID135170493
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate
SMILESCN1C(=O)C=C(C(C)(C)C)C1OC(=O)C1CC1
InChIInChI=1S/C13H19NO3/c1-13(2,3)9-7-10(15)14(4)11(9)17-12(16)8-5-6-8/h7-8,11H,5-6H2,1-4H3
InChIKeyIIEIYTNVVXSJED-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate?
The IUPAC name of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate (CID 135170493) is (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate.
What is the SMILES notation for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate?
The canonical SMILES for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate is CN1C(=O)C=C(C(C)(C)C)C1OC(=O)C1CC1.
What is the InChIKey of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate?
The InChIKey is IIEIYTNVVXSJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)9-7-10(15)14(4)11(9)17-12(16)8-5-6-8/h7-8,11H,5-6H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate?
(3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methyl-5-oxo-2H-pyrrol-2-yl) cyclopropanecarboxylate is sourced from PubChem (CID 135170493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).