tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate

C10H15NO2 — CID 89242493

IUPACtert-butyl 2-methylidene-3H-pyrrole-1-carboxylate
SMILESC=C1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2/c1-8-6-5-7-11(8)9(12)13-10(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyKNHOKXWZIPBGJX-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.65
Rot. Bonds

About tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate

tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate (PubChem CID 89242493) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3H-pyrrole-1-carboxylate
PubChem CID89242493
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nametert-butyl 2-methylidene-3H-pyrrole-1-carboxylate
SMILESC=C1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2/c1-8-6-5-7-11(8)9(12)13-10(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyKNHOKXWZIPBGJX-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate (CID 89242493) is tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate is C=C1CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate?
The InChIKey is KNHOKXWZIPBGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8-6-5-7-11(8)9(12)13-10(2,3)4/h5,7H,1,6H2,2-4H3.
What are the key properties of tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate?
tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-3H-pyrrole-1-carboxylate is sourced from PubChem (CID 89242493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).