tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate

C25H31NO4 — CID 11015084

IUPACtert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C25H31NO4/c1-24(2,3)30-23(27)26-16-10-15-25(26,19-28-17-21-11-6-4-7-12-21)20-29-18-22-13-8-5-9-14-22/h4-15H,16-20H2,1-3H3
InChIKeyURHPDCQQMOGHLK-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate

tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate (PubChem CID 11015084) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
PubChem CID11015084
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nametert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C25H31NO4/c1-24(2,3)30-23(27)26-16-10-15-25(26,19-28-17-21-11-6-4-7-12-21)20-29-18-22-13-8-5-9-14-22/h4-15H,16-20H2,1-3H3
InChIKeyURHPDCQQMOGHLK-UHFFFAOYSA-N
XLogP4.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate (CID 11015084) is tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
The InChIKey is URHPDCQQMOGHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-24(2,3)30-23(27)26-16-10-15-25(26,19-28-17-21-11-6-4-7-12-21)20-29-18-22-13-8-5-9-14-22/h4-15H,16-20H2,1-3H3.
What are the key properties of tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate?
tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-bis(phenylmethoxymethyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 11015084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).