[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C17H20ClNO5 — CID 2999601

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C17H20ClNO5/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)24-11-16(21)19-10-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,19,21)
InChIKeyUJXKCJRVLBGGNE-UHFFFAOYSA-N
MW353.80 g/mol
LogP2.14
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 2999601) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID2999601
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCC1CCCO1
InChIInChI=1S/C17H20ClNO5/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)24-11-16(21)19-10-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,19,21)
InChIKeyUJXKCJRVLBGGNE-UHFFFAOYSA-N
XLogP2.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 2999601) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is UJXKCJRVLBGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO5/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)24-11-16(21)19-10-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,19,21).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 353.80 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2999601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).