methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate

C15H18ClN3O4 — CID 154873717

IUPACmethyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClN3O4/c1-23-14(21)10-13(20)18-5-7-19(8-6-18)15(22)17-12-4-2-3-11(16)9-12/h2-4,9H,5-8,10H2,1H3,(H,17,22)
InChIKeySLOZWQBFURILDZ-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate

methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 154873717) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
PubChem CID154873717
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Namemethyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClN3O4/c1-23-14(21)10-13(20)18-5-7-19(8-6-18)15(22)17-12-4-2-3-11(16)9-12/h2-4,9H,5-8,10H2,1H3,(H,17,22)
InChIKeySLOZWQBFURILDZ-UHFFFAOYSA-N
XLogP1.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
N-(3-chlorophenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 23071915
N-(3-chlorophenyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxamide
CID 110368033
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
N-(3-chlorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17468033
3-(azepan-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 108952689
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
N-(3-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 5215586
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate (CID 154873717) is methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate?
The InChIKey is SLOZWQBFURILDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-23-14(21)10-13(20)18-5-7-19(8-6-18)15(22)17-12-4-2-3-11(16)9-12/h2-4,9H,5-8,10H2,1H3,(H,17,22).
What are the key properties of methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate?
methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 339.78 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 154873717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).