3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid

C20H25ClN2O5 — CID 91953222

IUPAC3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
SMILESO=C(O)CC(CC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O5/c21-16-5-3-14(4-6-16)15(13-19(25)26)12-18(24)22-7-9-23(10-8-22)20(27)17-2-1-11-28-17/h3-6,15,17H,1-2,7-13H2,(H,25,26)
InChIKeyNFZCYKDOOBUULD-UHFFFAOYSA-N
MW408.88 g/mol
LogP2.14
Rot. Bonds6

About 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid

3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid (PubChem CID 91953222) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
PubChem CID91953222
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
SMILESO=C(O)CC(CC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O5/c21-16-5-3-14(4-6-16)15(13-19(25)26)12-18(24)22-7-9-23(10-8-22)20(27)17-2-1-11-28-17/h3-6,15,17H,1-2,7-13H2,(H,25,26)
InChIKeyNFZCYKDOOBUULD-UHFFFAOYSA-N
XLogP2.14
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
CID 91953182
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
[4-[4-(5-chloro-2-pyridinyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274435
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
(3S)-3-(4-fluorophenyl)-5-morpholin-4-yl-5-oxopentanoic acid
CID 94710037
(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 7762308

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid (CID 91953222) is 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid is O=C(O)CC(CC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
The InChIKey is NFZCYKDOOBUULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c21-16-5-3-14(4-6-16)15(13-19(25)26)12-18(24)22-7-9-23(10-8-22)20(27)17-2-1-11-28-17/h3-6,15,17H,1-2,7-13H2,(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid?
3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid has a molecular weight of 408.88 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 91953222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).