tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate

C16H21NO2Se — CID 15136240

IUPACtert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C[Se]c2ccccc2)C1
InChIInChI=1S/C16H21NO2Se/c1-16(2,3)19-15(18)17-10-9-13(11-17)12-20-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
InChIKeyIINSHTFTDHSPJF-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 15136240) has the molecular formula C16H21NO2Se and a molecular weight of 338.31 g/mol. Its IUPAC name is tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID15136240
Molecular FormulaC16H21NO2Se
Molecular Weight338.31 g/mol
Exact Mass339.07
IUPAC Nametert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C[Se]c2ccccc2)C1
InChIInChI=1S/C16H21NO2Se/c1-16(2,3)19-15(18)17-10-9-13(11-17)12-20-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
InChIKeyIINSHTFTDHSPJF-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate (CID 15136240) is tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C[Se]c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is IINSHTFTDHSPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2Se/c1-16(2,3)19-15(18)17-10-9-13(11-17)12-20-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 338.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(phenylselanylmethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 15136240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).