oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate

C31H35NO9 — CID 70620129

IUPACoxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
SMILESO=C(O)C(=O)O.O=C(OCCN1CCC(c2ccccc2)CC1)C(O)(C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C29H33NO5.C2H2O4/c31-26(24-12-6-2-7-13-24)29(34,27(32)25-14-8-3-9-15-25)28(33)35-21-20-30-18-16-23(17-19-30)22-10-4-1-5-11-22;3-1(4)2(5)6/h1-15,23,26-27,31-32,34H,16-21H2;(H,3,4)(H,5,6)
InChIKeyQXKOLMFCHYYXLX-UHFFFAOYSA-N
MW565.62 g/mol
LogP2.76
Rot. Bonds9

About oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate

oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate (PubChem CID 70620129) has the molecular formula C31H35NO9 and a molecular weight of 565.62 g/mol. Its IUPAC name is oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameoxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
PubChem CID70620129
Molecular FormulaC31H35NO9
Molecular Weight565.62 g/mol
Exact Mass565.23
IUPAC Nameoxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
SMILESO=C(O)C(=O)O.O=C(OCCN1CCC(c2ccccc2)CC1)C(O)(C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C29H33NO5.C2H2O4/c31-26(24-12-6-2-7-13-24)29(34,27(32)25-14-8-3-9-15-25)28(33)35-21-20-30-18-16-23(17-19-30)22-10-4-1-5-11-22;3-1(4)2(5)6/h1-15,23,26-27,31-32,34H,16-21H2;(H,3,4)(H,5,6)
InChIKeyQXKOLMFCHYYXLX-UHFFFAOYSA-N
XLogP2.76
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-phenyl-1-(4-phenylpiperidin-1-yl)ethanone
CID 119278410
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
CID 54582119
1-[2-(1-cyclohexylpyrazol-3-yl)oxyethyl]-4-phenylpiperidine;oxalic acid
CID 66608253
1-[2-(4-phenylazepan-1-yl)ethyl]piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 171321226
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
4-phenyl-1-(2-phenylethyl)piperidine;propanamide
CID 175431355
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
[1-hydroxy-4-(4-phenylpiperidin-1-yl)-1-phosphonobutyl]phosphonic acid
CID 11047477
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119290269
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The IUPAC name of oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate (CID 70620129) is oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate.
What is the SMILES notation for oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The canonical SMILES for oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate is O=C(O)C(=O)O.O=C(OCCN1CCC(c2ccccc2)CC1)C(O)(C(O)c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
The InChIKey is QXKOLMFCHYYXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5.C2H2O4/c31-26(24-12-6-2-7-13-24)29(34,27(32)25-14-8-3-9-15-25)28(33)35-21-20-30-18-16-23(17-19-30)22-10-4-1-5-11-22;3-1(4)2(5)6/h1-15,23,26-27,31-32,34H,16-21H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate?
oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate has a molecular weight of 565.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-(4-phenylpiperidin-1-yl)ethyl 2,3-dihydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate is sourced from PubChem (CID 70620129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).