(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate

C16H18ClNO4 — CID 78760203

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1
InChIInChI=1S/C16H18ClNO4/c17-13-5-3-12(4-6-13)14(19)7-8-16(21)22-11-15(20)18-9-1-2-10-18/h3-6H,1-2,7-11H2
InChIKeyKZMXYHLBICFTGM-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.47
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 78760203) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID78760203
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1
InChIInChI=1S/C16H18ClNO4/c17-13-5-3-12(4-6-13)14(19)7-8-16(21)22-11-15(20)18-9-1-2-10-18/h3-6H,1-2,7-11H2
InChIKeyKZMXYHLBICFTGM-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 5-(4-fluorophenyl)-5-oxopentanoate
CID 86989801
(2-oxo-2-piperidin-1-ylethyl) 2-(4-chlorophenyl)acetate
CID 23738201
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2355354
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579597
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
CID 24724324
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
(2-oxo-2-piperidin-1-ylethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 55313686
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8588484

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate (CID 78760203) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is KZMXYHLBICFTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-13-5-3-12(4-6-13)14(19)7-8-16(21)22-11-15(20)18-9-1-2-10-18/h3-6H,1-2,7-11H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 323.78 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 78760203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).