ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate

C21H23NO3 — CID 92961114

IUPACethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-2-25-20(24)13-17-19(23)14-18(15-9-5-3-6-10-15)22-21(17)16-11-7-4-8-12-16/h3-12,17-18,21-22H,2,13-14H2,1H3/t17-,18+,21-/m1/s1
InChIKeyHRWUEUOAAKJSEV-LVCYWYKZSA-N
MW337.42 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate

ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate (PubChem CID 92961114) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
PubChem CID92961114
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-2-25-20(24)13-17-19(23)14-18(15-9-5-3-6-10-15)22-21(17)16-11-7-4-8-12-16/h3-12,17-18,21-22H,2,13-14H2,1H3/t17-,18+,21-/m1/s1
InChIKeyHRWUEUOAAKJSEV-LVCYWYKZSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,6R)-3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one
CID 139088514
2,6-diphenyl-3-propan-2-ylpiperidin-4-one;hydrochloride
CID 71325990
(NE)-N-[(2R,3R,6S)-3-ethyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7664206
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3,4-dihydropyridine-1-sulfinic acid
CID 59445856
ethyl (4R,5R,7S)-4-methyl-5,7-diphenyl-6-azaspiro[2.5]octane-2-carboxylate
CID 100969299
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
ethyl 2-[(8R)-10-oxo-8-phenyl-6,9-diazaspiro[4.5]decan-4-yl]acetate
CID 141188776
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate (CID 92961114) is ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate is CCOC(=O)C[C@@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate?
The InChIKey is HRWUEUOAAKJSEV-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-25-20(24)13-17-19(23)14-18(15-9-5-3-6-10-15)22-21(17)16-11-7-4-8-12-16/h3-12,17-18,21-22H,2,13-14H2,1H3/t17-,18+,21-/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate?
ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate has a molecular weight of 337.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,6S)-4-oxo-2,6-diphenylpiperidin-3-yl]acetate is sourced from PubChem (CID 92961114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).