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

C16H19BrN2O4 — CID 108504290

IUPACethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C16H19BrN2O4/c1-2-23-16(22)11-7-9-19(10-8-11)15(21)14(20)18-13-6-4-3-5-12(13)17/h3-6,11H,2,7-10H2,1H3,(H,18,20)
InChIKeyPHUDGUWHRSXDQP-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.19
Rot. Bonds3

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

ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 108504290) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID108504290
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Nameethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C16H19BrN2O4/c1-2-23-16(22)11-7-9-19(10-8-11)15(21)14(20)18-13-6-4-3-5-12(13)17/h3-6,11H,2,7-10H2,1H3,(H,18,20)
InChIKeyPHUDGUWHRSXDQP-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.19
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-anilino-2-oxoacetyl)piperidine-4-carboxylate
CID 44999677
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxylate
CID 108504159
ethyl 1-[2-(4-chloro-2-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504213
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
ethyl 1-[2-oxo-2-(pyridin-3-ylamino)acetyl]piperidine-4-carboxylate
CID 44902348
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504305
ethyl 1-[2-(2-bromophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48964132
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108502335
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate (CID 108504290) is ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2Br)CC1.
What is the InChIKey of ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is PHUDGUWHRSXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-2-23-16(22)11-7-9-19(10-8-11)15(21)14(20)18-13-6-4-3-5-12(13)17/h3-6,11H,2,7-10H2,1H3,(H,18,20).
What are the key properties of ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 108504290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).