[(3-oxopiperazin-1-yl)-phenylmethyl] formate

C12H14N2O3 — CID 174438417

IUPAC[(3-oxopiperazin-1-yl)-phenylmethyl] formate
SMILESO=COC(c1ccccc1)N1CCNC(=O)C1
InChIInChI=1S/C12H14N2O3/c15-9-17-12(10-4-2-1-3-5-10)14-7-6-13-11(16)8-14/h1-5,9,12H,6-8H2,(H,13,16)
InChIKeyRYJGOJOFXOSPMB-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.29
Rot. Bonds4

About [(3-oxopiperazin-1-yl)-phenylmethyl] formate

[(3-oxopiperazin-1-yl)-phenylmethyl] formate (PubChem CID 174438417) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is [(3-oxopiperazin-1-yl)-phenylmethyl] formate.

Molecular Properties

Compound Name[(3-oxopiperazin-1-yl)-phenylmethyl] formate
PubChem CID174438417
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name[(3-oxopiperazin-1-yl)-phenylmethyl] formate
SMILESO=COC(c1ccccc1)N1CCNC(=O)C1
InChIInChI=1S/C12H14N2O3/c15-9-17-12(10-4-2-1-3-5-10)14-7-6-13-11(16)8-14/h1-5,9,12H,6-8H2,(H,13,16)
InChIKeyRYJGOJOFXOSPMB-UHFFFAOYSA-N
XLogP0.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[phenyl(piperidin-1-yl)methyl] formate;dihydrochloride
CID 174693585
[1,3-oxazolidin-3-yl(phenyl)methyl] formate
CID 174499790
[(2-cyclopentyl-3-oxopiperazin-1-yl)-phenylmethyl] formate
CID 174460589
4-(2-benzhydrylsulfinylacetyl)piperazin-2-one
CID 51034795
4-[bis(4-chlorophenyl)methyl]piperazin-2-one
CID 68931779
(2R)-N-(4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657072
[(3-carbonofluoridoylpiperidin-1-yl)-phenylmethyl] formate
CID 174926147
2-(3-oxopiperazin-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549245
4-(2-phenylpentanoyl)piperazin-2-one
CID 42910023
5-benzhydryl-1,2,5-triazepane-3,7-dione
CID 22769787
4-[1-(4-chlorophenyl)ethyl]piperazin-2-one
CID 47358336
(2S)-N-(3-chloro-4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657012

Frequently Asked Questions

What is the IUPAC name of [(3-oxopiperazin-1-yl)-phenylmethyl] formate?
The IUPAC name of [(3-oxopiperazin-1-yl)-phenylmethyl] formate (CID 174438417) is [(3-oxopiperazin-1-yl)-phenylmethyl] formate.
What is the SMILES notation for [(3-oxopiperazin-1-yl)-phenylmethyl] formate?
The canonical SMILES for [(3-oxopiperazin-1-yl)-phenylmethyl] formate is O=COC(c1ccccc1)N1CCNC(=O)C1.
What is the InChIKey of [(3-oxopiperazin-1-yl)-phenylmethyl] formate?
The InChIKey is RYJGOJOFXOSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-9-17-12(10-4-2-1-3-5-10)14-7-6-13-11(16)8-14/h1-5,9,12H,6-8H2,(H,13,16).
What are the key properties of [(3-oxopiperazin-1-yl)-phenylmethyl] formate?
[(3-oxopiperazin-1-yl)-phenylmethyl] formate has a molecular weight of 234.25 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-oxopiperazin-1-yl)-phenylmethyl] formate is sourced from PubChem (CID 174438417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).