ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate

C20H27NO4 — CID 78782505

IUPACethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCC(=O)c2ccc(CC)cc2)C1
InChIInChI=1S/C20H27NO4/c1-3-15-7-9-16(10-8-15)18(22)11-12-19(23)21-13-5-6-17(14-21)20(24)25-4-2/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyOFHSOPOACIEEPV-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.01
Rot. Bonds7

About ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate

ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate (PubChem CID 78782505) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
PubChem CID78782505
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCC(=O)c2ccc(CC)cc2)C1
InChIInChI=1S/C20H27NO4/c1-3-15-7-9-16(10-8-15)18(22)11-12-19(23)21-13-5-6-17(14-21)20(24)25-4-2/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyOFHSOPOACIEEPV-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-4-[3-(morpholine-4-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55517872
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate (CID 78782505) is ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCC(=O)c2ccc(CC)cc2)C1.
What is the InChIKey of ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate?
The InChIKey is OFHSOPOACIEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-15-7-9-16(10-8-15)18(22)11-12-19(23)21-13-5-6-17(14-21)20(24)25-4-2/h7-10,17H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate?
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 78782505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).