tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate

C13H19NO2 — CID 58135001

IUPACtert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate
SMILES[3H]C[C@@H]1C(C=C)=CC(=C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-7-11-8-9(2)14(10(11)3)12(15)16-13(4,5)6/h7-8,10H,1-2H2,3-6H3/t10-/m1/s1/i3T
InChIKeyOHLDFOMNKMBIGP-FHIPOJISSA-N
MW223.31 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate

tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate (PubChem CID 58135001) has the molecular formula C13H19NO2 and a molecular weight of 223.31 g/mol. Its IUPAC name is tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate
PubChem CID58135001
Molecular FormulaC13H19NO2
Molecular Weight223.31 g/mol
Exact Mass223.15
IUPAC Nametert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate
SMILES[3H]C[C@@H]1C(C=C)=CC(=C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-7-11-8-9(2)14(10(11)3)12(15)16-13(4,5)6/h7-8,10H,1-2H2,3-6H3/t10-/m1/s1/i3T
InChIKeyOHLDFOMNKMBIGP-FHIPOJISSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate (CID 58135001) is tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate is [3H]C[C@@H]1C(C=C)=CC(=C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate?
The InChIKey is OHLDFOMNKMBIGP-FHIPOJISSA-N. The full InChI is InChI=1S/C13H19NO2/c1-7-11-8-9(2)14(10(11)3)12(15)16-13(4,5)6/h7-8,10H,1-2H2,3-6H3/t10-/m1/s1/i3T.
What are the key properties of tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate?
tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 223.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-ethenyl-5-methylidene-2-(tritiomethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 58135001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).