tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate

C19H23NO4 — CID 91324696

IUPACtert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CCC2(C(=O)OC(C)(C)C)C=CC=N2)cc1
InChIInChI=1S/C19H23NO4/c1-18(2,3)24-17(22)19(11-5-13-20-19)12-10-14-6-8-15(9-7-14)16(21)23-4/h5-9,11,13H,10,12H2,1-4H3
InChIKeyYYCPSNWSFWYQLT-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate

tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate (PubChem CID 91324696) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate
PubChem CID91324696
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CCC2(C(=O)OC(C)(C)C)C=CC=N2)cc1
InChIInChI=1S/C19H23NO4/c1-18(2,3)24-17(22)19(11-5-13-20-19)12-10-14-6-8-15(9-7-14)16(21)23-4/h5-9,11,13H,10,12H2,1-4H3
InChIKeyYYCPSNWSFWYQLT-UHFFFAOYSA-N
XLogP3.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate (CID 91324696) is tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate is COC(=O)c1ccc(CCC2(C(=O)OC(C)(C)C)C=CC=N2)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate?
The InChIKey is YYCPSNWSFWYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-18(2,3)24-17(22)19(11-5-13-20-19)12-10-14-6-8-15(9-7-14)16(21)23-4/h5-9,11,13H,10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate?
tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methoxycarbonylphenyl)ethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 91324696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).