ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate

C19H25NO4 — CID 110676268

IUPACethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)c2ccccc2C)CC1
InChIInChI=1S/C19H25NO4/c1-3-24-19(23)15-10-12-20(13-11-15)18(22)9-8-17(21)16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3
InChIKeyLUWNNFHTGIFHPT-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.76
Rot. Bonds6

About ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 110676268) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID110676268
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)c2ccccc2C)CC1
InChIInChI=1S/C19H25NO4/c1-3-24-19(23)15-10-12-20(13-11-15)18(22)9-8-17(21)16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3
InChIKeyLUWNNFHTGIFHPT-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate
CID 46342918
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
ethyl 1-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyl]piperidine-4-carboxylate
CID 110838688
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 1-[3-[butanoyl(2-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42699660
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate (CID 110676268) is ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCC(=O)c2ccccc2C)CC1.
What is the InChIKey of ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is LUWNNFHTGIFHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-24-19(23)15-10-12-20(13-11-15)18(22)9-8-17(21)16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 110676268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).