methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate

C25H32NO5P — CID 102280489

IUPACmethyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@@](Cc2ccccc2)(C(=O)OC)C1
InChIInChI=1S/C25H32NO5P/c1-5-30-32(28,31-6-2)26-19-20(3)17-25(24(27)29-4,18-21-13-9-7-10-14-21)23(26)22-15-11-8-12-16-22/h7-16,23H,3,5-6,17-19H2,1-2,4H3/t23-,25+/m0/s1
InChIKeyZURHRHGCQITSON-UKILVPOCSA-N
MW457.51 g/mol
LogP5.57
Rot. Bonds9

About methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate

methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate (PubChem CID 102280489) has the molecular formula C25H32NO5P and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate
PubChem CID102280489
Molecular FormulaC25H32NO5P
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Namemethyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@@](Cc2ccccc2)(C(=O)OC)C1
InChIInChI=1S/C25H32NO5P/c1-5-30-32(28,31-6-2)26-19-20(3)17-25(24(27)29-4,18-21-13-9-7-10-14-21)23(26)22-15-11-8-12-16-22/h7-16,23H,3,5-6,17-19H2,1-2,4H3/t23-,25+/m0/s1
InChIKeyZURHRHGCQITSON-UKILVPOCSA-N
XLogP5.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-((2S)-1-((1S)-1-phenylethyl)piperidin-2-yl)propionate
CID 24180395
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
CID 102280484
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate
CID 102280485
methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate
CID 134941480
Ethyl 8-ethyl-2,3-di(phenylmethyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 12880745
Ethyl 8-ethyl-2,3-di(phenylmethyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate hydrochloride
CID 12880746
Ethyl 2,3-dibenzyl-8-methyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 12880751
Ethyl 2,3-dibenzyl-4,8-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 12880775
Ethyl 2,3-dibenzyl-4,8-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate;hydrochloride
CID 12880776
Ethyl 2,3-dibenzyl-2-azabicyclo[2.2.2]-oct-5-ene-7-carboxylate
CID 12880795
Methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 17912623
Ethyl 2-(1-benzylpiperidin-4-yl)-2-methyl-3-phenylpropanoate;hydrochloride
CID 18386687

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate (CID 102280489) is methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate is C=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@@](Cc2ccccc2)(C(=O)OC)C1.
What is the InChIKey of methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate?
The InChIKey is ZURHRHGCQITSON-UKILVPOCSA-N. The full InChI is InChI=1S/C25H32NO5P/c1-5-30-32(28,31-6-2)26-19-20(3)17-25(24(27)29-4,18-21-13-9-7-10-14-21)23(26)22-15-11-8-12-16-22/h7-16,23H,3,5-6,17-19H2,1-2,4H3/t23-,25+/m0/s1.
What are the key properties of methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate?
methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 102280489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).