benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate

C18H25NO3 — CID 138554546

IUPACbenzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
SMILESCCC1CCCCN1C(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-16-10-6-7-13-19(16)17(20)11-12-18(21)22-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3
InChIKeyVHKZAJGHFXHRLC-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.30
Rot. Bonds6

About benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate

benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate (PubChem CID 138554546) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
PubChem CID138554546
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebenzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
SMILESCCC1CCCCN1C(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-16-10-6-7-13-19(16)17(20)11-12-18(21)22-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3
InChIKeyVHKZAJGHFXHRLC-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[(2R)-1-(2-chloroacetyl)piperidin-2-yl]propanoate
CID 159798901
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
2-(3-oxo-3-phenylmethoxypropyl)piperidine-1-carboxylate
CID 46942259
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
1-(2-ethylpiperidin-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030915
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
benzyl 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-acetylpyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetate
CID 100993644
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367
2-[(2S)-2-benzylpyrrolidin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 124838955
1-(2-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399838
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441885

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate?
The IUPAC name of benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate (CID 138554546) is benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate?
The canonical SMILES for benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate is CCC1CCCCN1C(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate?
The InChIKey is VHKZAJGHFXHRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-16-10-6-7-13-19(16)17(20)11-12-18(21)22-14-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3.
What are the key properties of benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate?
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate has a molecular weight of 303.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 138554546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).