tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate

C29H31NO3 — CID 11166606

IUPACtert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO3/c1-28(2,3)33-27(31)30-21-13-20-26(30)22-32-29(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-19,21,26H,20,22H2,1-3H3/t26-/m0/s1
InChIKeyQXYYCFAUAVIGHI-SANMLTNESA-N
MW441.57 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 11166606) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID11166606
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Nametert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO3/c1-28(2,3)33-27(31)30-21-13-20-26(30)22-32-29(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-19,21,26H,20,22H2,1-3H3/t26-/m0/s1
InChIKeyQXYYCFAUAVIGHI-SANMLTNESA-N
XLogP6.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate (CID 11166606) is tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is QXYYCFAUAVIGHI-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO3/c1-28(2,3)33-27(31)30-21-13-20-26(30)22-32-29(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-19,21,26H,20,22H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(trityloxymethyl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11166606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).