tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C22H34N2O5 — CID 55330650

IUPACtert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCOc1ccc(C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1OCC
InChIInChI=1S/C22H34N2O5/c1-7-27-18-12-11-16(14-19(18)28-8-2)15(3)23-20(25)17-10-9-13-24(17)21(26)29-22(4,5)6/h11-12,14-15,17H,7-10,13H2,1-6H3,(H,23,25)
InChIKeyULCZFGJVBKHQMV-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 55330650) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID55330650
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nametert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCCOc1ccc(C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1OCC
InChIInChI=1S/C22H34N2O5/c1-7-27-18-12-11-16(14-19(18)28-8-2)15(3)23-20(25)17-10-9-13-24(17)21(26)29-22(4,5)6/h11-12,14-15,17H,7-10,13H2,1-6H3,(H,23,25)
InChIKeyULCZFGJVBKHQMV-UHFFFAOYSA-N
XLogP4.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 55330650) is tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CCOc1ccc(C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1OCC.
What is the InChIKey of tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ULCZFGJVBKHQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-7-27-18-12-11-16(14-19(18)28-8-2)15(3)23-20(25)17-10-9-13-24(17)21(26)29-22(4,5)6/h11-12,14-15,17H,7-10,13H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 55330650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).