methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate

C28H32NO5P — CID 25192527

IUPACmethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@](C(=O)OC)(c2ccc3ccccc3c2)C1
InChIInChI=1S/C28H32NO5P/c1-5-33-35(31,34-6-2)29-20-21(3)19-28(27(30)32-4,26(29)23-13-8-7-9-14-23)25-17-16-22-12-10-11-15-24(22)18-25/h7-18,26H,3,5-6,19-20H2,1-2,4H3/t26-,28+/m0/s1
InChIKeyDFKKEAQDNXTZJT-XTEPFMGCSA-N
MW493.54 g/mol
LogP6.43
Rot. Bonds8

About methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate

methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate (PubChem CID 25192527) has the molecular formula C28H32NO5P and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate
PubChem CID25192527
Molecular FormulaC28H32NO5P
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Namemethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@](C(=O)OC)(c2ccc3ccccc3c2)C1
InChIInChI=1S/C28H32NO5P/c1-5-33-35(31,34-6-2)29-20-21(3)19-28(27(30)32-4,26(29)23-13-8-7-9-14-23)25-17-16-22-12-10-11-15-24(22)18-25/h7-18,26H,3,5-6,19-20H2,1-2,4H3/t26-,28+/m0/s1
InChIKeyDFKKEAQDNXTZJT-XTEPFMGCSA-N
XLogP6.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 56.43
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

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
Ethyl 2-(1-benzyl-4-(2-naphthyl)piperidin-4-yl)ethanoate
CID 22613816
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-(3-methylphenyl)-2-phenylpiperidine-3-carboxylate
CID 102280487
methyl (2S,3S)-3-benzyl-1-diethoxyphosphoryl-5-methylidene-2-phenylpiperidine-3-carboxylate
CID 102280489

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate (CID 25192527) is methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate is C=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@](C(=O)OC)(c2ccc3ccccc3c2)C1.
What is the InChIKey of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate?
The InChIKey is DFKKEAQDNXTZJT-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H32NO5P/c1-5-33-35(31,34-6-2)29-20-21(3)19-28(27(30)32-4,26(29)23-13-8-7-9-14-23)25-17-16-22-12-10-11-15-24(22)18-25/h7-18,26H,3,5-6,19-20H2,1-2,4H3/t26-,28+/m0/s1.
What are the key properties of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate?
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 25192527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).