ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate

C17H21ClN2O4 — CID 44995824

IUPACethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN2O4/c1-2-24-17(23)13-7-9-20(10-8-13)16(22)15(21)19-11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,19,21)
InChIKeyXXAWEPPAFLOZFI-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.76
Rot. Bonds4

About ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 44995824) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID44995824
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Nameethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN2O4/c1-2-24-17(23)13-7-9-20(10-8-13)16(22)15(21)19-11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,19,21)
InChIKeyXXAWEPPAFLOZFI-UHFFFAOYSA-N
XLogP1.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504213
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
ethyl 1-(2-anilino-2-oxoacetyl)piperidine-4-carboxylate
CID 44999677
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108502335
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 4-[[(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108839770

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate (CID 44995824) is ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is XXAWEPPAFLOZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-2-24-17(23)13-7-9-20(10-8-13)16(22)15(21)19-11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3,(H,19,21).
What are the key properties of ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 352.82 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 44995824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).