tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate

C22H26NO2P — CID 132566679

IUPACtert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26NO2P/c1-22(2,3)25-21(24)23-16-10-11-18(23)17-26(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-15,18H,16-17H2,1-3H3/t18-/m0/s1
InChIKeyHOHKAFQXSYBQIL-SFHVURJKSA-N
MW367.43 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 132566679) has the molecular formula C22H26NO2P and a molecular weight of 367.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID132566679
Molecular FormulaC22H26NO2P
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Nametert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26NO2P/c1-22(2,3)25-21(24)23-16-10-11-18(23)17-26(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-15,18H,16-17H2,1-3H3/t18-/m0/s1
InChIKeyHOHKAFQXSYBQIL-SFHVURJKSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate (CID 132566679) is tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H]1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is HOHKAFQXSYBQIL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26NO2P/c1-22(2,3)25-21(24)23-16-10-11-18(23)17-26(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-15,18H,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(diphenylphosphanylmethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 132566679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).