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

C25H32NO5P — CID 102280484

IUPACmethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2C)[C@](C(=O)OC)(c2ccccc2)C1
InChIInChI=1S/C25H32NO5P/c1-6-30-32(28,31-7-2)26-18-19(3)17-25(24(27)29-5,21-14-9-8-10-15-21)23(26)22-16-12-11-13-20(22)4/h8-16,23H,3,6-7,17-18H2,1-2,4-5H3/t23-,25+/m0/s1
InChIKeyPDNLLSKCZPEREM-UKILVPOCSA-N
MW457.51 g/mol
LogP5.59
Rot. Bonds8

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

methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate (PubChem CID 102280484) has the molecular formula C25H32NO5P and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
PubChem CID102280484
Molecular FormulaC25H32NO5P
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Namemethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2C)[C@](C(=O)OC)(c2ccccc2)C1
InChIInChI=1S/C25H32NO5P/c1-6-30-32(28,31-7-2)26-18-19(3)17-25(24(27)29-5,21-14-9-8-10-15-21)23(26)22-16-12-11-13-20(22)4/h8-16,23H,3,6-7,17-18H2,1-2,4-5H3/t23-,25+/m0/s1
InChIKeyPDNLLSKCZPEREM-UKILVPOCSA-N
XLogP5.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.59
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-2,3-diphenylpiperidine-3-carboxylate
CID 102280485
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
CID 122203042
methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate
CID 134941480
Ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
CID 135017800
Diethyl 5,6,8,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13,13-dicarboxylate
CID 162398916
Methyl 2-(1-dimethoxyphosphorylpiperidin-2-yl)-2-phenylacetate
CID 58600301
Methyl 2-(1-diethoxyphosphorylpiperidin-2-yl)-2-phenylacetate
CID 66624363
methyl (3RS,4SR)-1-benzyl-4-o-tolyl-piperidine-3-carboxylate
CID 86614355
methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2lambda5-oxazaphosphinan-3-yl]butanoate
CID 10740675
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-3-naphthalen-2-yl-2-phenylpiperidine-3-carboxylate
CID 25192527
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-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate (CID 102280484) is methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate is C=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2C)[C@](C(=O)OC)(c2ccccc2)C1.
What is the InChIKey of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate?
The InChIKey is PDNLLSKCZPEREM-UKILVPOCSA-N. The full InChI is InChI=1S/C25H32NO5P/c1-6-30-32(28,31-7-2)26-18-19(3)17-25(24(27)29-5,21-14-9-8-10-15-21)23(26)22-16-12-11-13-20(22)4/h8-16,23H,3,6-7,17-18H2,1-2,4-5H3/t23-,25+/m0/s1.
What are the key properties of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate?
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 5.59, 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-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 102280484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).