tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate

C27H27NO2 — CID 102080261

IUPACtert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H27NO2/c1-27(2,3)30-26(29)28-24(21-15-9-5-10-16-21)19-23(20-13-7-4-8-14-20)25(28)22-17-11-6-12-18-22/h4-18,24H,19H2,1-3H3/t24-/m0/s1
InChIKeyBCNWEFMYTNUTOJ-DEOSSOPVSA-N
MW397.52 g/mol
LogP6.94
Rot. Bonds3

About tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 102080261) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID102080261
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Nametert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H27NO2/c1-27(2,3)30-26(29)28-24(21-15-9-5-10-16-21)19-23(20-13-7-4-8-14-20)25(28)22-17-11-6-12-18-22/h4-18,24H,19H2,1-3H3/t24-/m0/s1
InChIKeyBCNWEFMYTNUTOJ-DEOSSOPVSA-N
XLogP6.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
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tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
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tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate (CID 102080261) is tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is BCNWEFMYTNUTOJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27NO2/c1-27(2,3)30-26(29)28-24(21-15-9-5-10-16-21)19-23(20-13-7-4-8-14-20)25(28)22-17-11-6-12-18-22/h4-18,24H,19H2,1-3H3/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 102080261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).