ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate

C18H25NO3 — CID 95970660

IUPACethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C)c(C)cc2C)CC1
InChIInChI=1S/C18H25NO3/c1-5-22-18(21)15-6-8-19(9-7-15)17(20)16-11-13(3)12(2)10-14(16)4/h10-11,15H,5-9H2,1-4H3
InChIKeyMRLUQORSUZFQSW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.03
Rot. Bonds3

About ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate

ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate (PubChem CID 95970660) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
PubChem CID95970660
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C)c(C)cc2C)CC1
InChIInChI=1S/C18H25NO3/c1-5-22-18(21)15-6-8-19(9-7-15)17(20)16-11-13(3)12(2)10-14(16)4/h10-11,15H,5-9H2,1-4H3
InChIKeyMRLUQORSUZFQSW-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886
methyl 1-(5-amino-2,4-dimethylbenzoyl)piperidine-4-carboxylate
CID 102705142
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-(5-ethyl-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761989
ethyl 1-(4,5-dimethylfuran-2-carbonyl)piperidine-4-carboxylate
CID 110697653
ethyl 1-(2-methoxy-4,6-dimethylbenzoyl)piperidine-4-carboxylate
CID 110764961
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-4-carboxylate
CID 110763374

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate (CID 95970660) is ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(C)c(C)cc2C)CC1.
What is the InChIKey of ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate?
The InChIKey is MRLUQORSUZFQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-22-18(21)15-6-8-19(9-7-15)17(20)16-11-13(3)12(2)10-14(16)4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate?
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 95970660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).