ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate

C30H31NO4 — CID 68880450

IUPACethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C30H31NO4/c1-2-35-27(32)18-19-31-20-25(29(33)23-14-8-4-9-15-23)28(22-12-6-3-7-13-22)26(21-31)30(34)24-16-10-5-11-17-24/h3-17,25-26,28H,2,18-21H2,1H3/t25-,26+,28?
InChIKeyNCZZNCWNLUSDDM-XFAILSGYSA-N
MW469.58 g/mol
LogP5.04
Rot. Bonds9

About ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate

ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate (PubChem CID 68880450) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
PubChem CID68880450
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nameethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C30H31NO4/c1-2-35-27(32)18-19-31-20-25(29(33)23-14-8-4-9-15-23)28(22-12-6-3-7-13-22)26(21-31)30(34)24-16-10-5-11-17-24/h3-17,25-26,28H,2,18-21H2,1H3/t25-,26+,28?
InChIKeyNCZZNCWNLUSDDM-XFAILSGYSA-N
XLogP5.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dibenzoyl-4-phenylpiperidin-1-yl)propanoic acid
CID 68879746
[(5S)-5-benzoyl-1-[2-(dimethylamino)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 90821158
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
[(3S,5R)-5-benzoyl-1-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 23267945
(5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl)-phenylmethanone;(5-benzoyl-1-methyl-4-phenylpiperidin-3-yl)-phenylmethanone;dimethyl 1-benzyl-4-phenylpiperidine-3,5-dicarboxylate
CID 87726084
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 102170560
2-[3,5-dibenzoyl-4-(3-chlorophenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 68880462
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate (CID 68880450) is ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate is CCOC(=O)CCN1C[C@H](C(=O)c2ccccc2)C(c2ccccc2)[C@H](C(=O)c2ccccc2)C1.
What is the InChIKey of ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate?
The InChIKey is NCZZNCWNLUSDDM-XFAILSGYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-2-35-27(32)18-19-31-20-25(29(33)23-14-8-4-9-15-23)28(22-12-6-3-7-13-22)26(21-31)30(34)24-16-10-5-11-17-24/h3-17,25-26,28H,2,18-21H2,1H3/t25-,26+,28?.
What are the key properties of ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate?
ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate has a molecular weight of 469.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,5R)-3,5-dibenzoyl-4-phenylpiperidin-1-yl]propanoate is sourced from PubChem (CID 68880450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).