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

C24H30NO5P — CID 102280485

IUPACmethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@](C(=O)OC)(c2ccccc2)C1
InChIInChI=1S/C24H30NO5P/c1-5-29-31(27,30-6-2)25-18-19(3)17-24(23(26)28-4,21-15-11-8-12-16-21)22(25)20-13-9-7-10-14-20/h7-16,22H,3,5-6,17-18H2,1-2,4H3/t22-,24+/m0/s1
InChIKeyRXRIMAYKTNMRKR-LADGPHEKSA-N
MW443.48 g/mol
LogP5.28
Rot. Bonds8

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

methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate (PubChem CID 102280485) has the molecular formula C24H30NO5P and a molecular weight of 443.48 g/mol. Its IUPAC name is methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate
PubChem CID102280485
Molecular FormulaC24H30NO5P
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Namemethyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@](C(=O)OC)(c2ccccc2)C1
InChIInChI=1S/C24H30NO5P/c1-5-29-31(27,30-6-2)25-18-19(3)17-24(23(26)28-4,21-15-11-8-12-16-21)22(25)20-13-9-7-10-14-20/h7-16,22H,3,5-6,17-18H2,1-2,4H3/t22-,24+/m0/s1
InChIKeyRXRIMAYKTNMRKR-LADGPHEKSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.28
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

N-Benzylmethylphenidate
CID 52948224
Tilidine phosphate
CID 71587539
3-Cyclohexene-1-carboxylic acid, 2-(dimethylamino)-1-phenyl-, ethyl ester, trans-(+/-)-, phosphate
CID 68487353
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
CID 102280484
methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate
CID 134941480
ethyl (1S,2S)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980834
ethyl (1S,2R)-1-phenyl-2-piperidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980835
Ethyl 2-benzyl-4-methyl-1,3-dihydroisoquinoline-4-carboxylate
CID 135017800
1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate
CID 102154841
Ethyl 2,3-dibenzyl-4,8-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 12880775
Methyl 1-methyl-2-phenyl-3-prop-2-enylpiperidine-3-carboxylate
CID 18722878
Ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate
CID 21394587

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate (CID 102280485) is methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate is C=C1CN(P(=O)(OCC)OCC)[C@@H](c2ccccc2)[C@](C(=O)OC)(c2ccccc2)C1.
What is the InChIKey of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate?
The InChIKey is RXRIMAYKTNMRKR-LADGPHEKSA-N. The full InChI is InChI=1S/C24H30NO5P/c1-5-29-31(27,30-6-2)25-18-19(3)17-24(23(26)28-4,21-15-11-8-12-16-21)22(25)20-13-9-7-10-14-20/h7-16,22H,3,5-6,17-18H2,1-2,4H3/t22-,24+/m0/s1.
What are the key properties of methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate?
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 5.28, 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-2,3-diphenylpiperidine-3-carboxylate is sourced from PubChem (CID 102280485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).