2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid

C13H12ClFN2O4 — CID 167771577

IUPAC2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)C(Cc2cccc(Cl)c2F)NC1=O
InChIInChI=1S/C13H12ClFN2O4/c14-7-3-1-2-6(11(7)15)4-8-12(20)17-9(5-10(18)19)13(21)16-8/h1-3,8-9H,4-5H2,(H,16,21)(H,17,20)(H,18,19)/t8?,9-/m0/s1
InChIKeyPRRGSHUMCCPASM-GKAPJAKFSA-N
MW314.70 g/mol
LogP0.48
Rot. Bonds4

About 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid

2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 167771577) has the molecular formula C13H12ClFN2O4 and a molecular weight of 314.70 g/mol. Its IUPAC name is 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID167771577
Molecular FormulaC13H12ClFN2O4
Molecular Weight314.70 g/mol
Exact Mass314.05
IUPAC Name2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)C(Cc2cccc(Cl)c2F)NC1=O
InChIInChI=1S/C13H12ClFN2O4/c14-7-3-1-2-6(11(7)15)4-8-12(20)17-9(5-10(18)19)13(21)16-8/h1-3,8-9H,4-5H2,(H,16,21)(H,17,20)(H,18,19)/t8?,9-/m0/s1
InChIKeyPRRGSHUMCCPASM-GKAPJAKFSA-N
XLogP0.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6'-[(3-chloro-2-fluorophenyl)methyl]spiro[bicyclo[3.1.0]hexane-6,3'-piperazine]-2',5'-dione
CID 167816161
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
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2-(3-chloro-2-fluorophenyl)-1-pyrrolidin-3-ylethanone
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1-(3-chloro-2-fluorophenyl)-3-(thian-4-yl)propan-2-one
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2-(3-chloro-2-fluorophenyl)-1-(oxan-4-yl)ethanone
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3-(3-chloro-2-fluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid (CID 167771577) is 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)C(Cc2cccc(Cl)c2F)NC1=O.
What is the InChIKey of 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is PRRGSHUMCCPASM-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H12ClFN2O4/c14-7-3-1-2-6(11(7)15)4-8-12(20)17-9(5-10(18)19)13(21)16-8/h1-3,8-9H,4-5H2,(H,16,21)(H,17,20)(H,18,19)/t8?,9-/m0/s1.
What are the key properties of 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 314.70 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 167771577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).