methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate

C12H13ClN2O3 — CID 110656859

IUPACmethyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
SMILESCOC(=O)N1CCNC(=O)C1c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-18-12(17)15-6-5-14-11(16)10(15)8-3-2-4-9(13)7-8/h2-4,7,10H,5-6H2,1H3,(H,14,16)
InChIKeyLGUITWJVPHUOCE-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.58
Rot. Bonds1

About methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate

methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate (PubChem CID 110656859) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
PubChem CID110656859
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Namemethyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
SMILESCOC(=O)N1CCNC(=O)C1c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c1-18-12(17)15-6-5-14-11(16)10(15)8-3-2-4-9(13)7-8/h2-4,7,10H,5-6H2,1H3,(H,14,16)
InChIKeyLGUITWJVPHUOCE-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate (CID 110656859) is methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate is COC(=O)N1CCNC(=O)C1c1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is LGUITWJVPHUOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-18-12(17)15-6-5-14-11(16)10(15)8-3-2-4-9(13)7-8/h2-4,7,10H,5-6H2,1H3,(H,14,16).
What are the key properties of methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate?
methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 110656859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).