ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate

C17H28N2O5 — CID 14417274

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)C1=CC(C)(C)NC1(C)C
InChIInChI=1S/C17H28N2O5/c1-7-23-13(20)10-19(11-14(21)24-8-2)15(22)12-9-16(3,4)18-17(12,5)6/h9,18H,7-8,10-11H2,1-6H3
InChIKeyXOICDXXBBDSOFS-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.03
Rot. Bonds7

About ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate (PubChem CID 14417274) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate
PubChem CID14417274
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)C1=CC(C)(C)NC1(C)C
InChIInChI=1S/C17H28N2O5/c1-7-23-13(20)10-19(11-14(21)24-8-2)15(22)12-9-16(3,4)18-17(12,5)6/h9,18H,7-8,10-11H2,1-6H3
InChIKeyXOICDXXBBDSOFS-UHFFFAOYSA-N
XLogP1.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate (CID 14417274) is ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)C1=CC(C)(C)NC1(C)C.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate?
The InChIKey is XOICDXXBBDSOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-7-23-13(20)10-19(11-14(21)24-8-2)15(22)12-9-16(3,4)18-17(12,5)6/h9,18H,7-8,10-11H2,1-6H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate has a molecular weight of 340.42 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]acetate is sourced from PubChem (CID 14417274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).