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

C24H29ClNO5P — CID 134941480

IUPACmethyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2cccc(Cl)c2)[C@](C(=O)OC)(c2ccccc2)C1
InChIInChI=1S/C24H29ClNO5P/c1-5-30-32(28,31-6-2)26-17-18(3)16-24(23(27)29-4,20-12-8-7-9-13-20)22(26)19-11-10-14-21(25)15-19/h7-15,22H,3,5-6,16-17H2,1-2,4H3/t22-,24+/m0/s1
InChIKeyKOYJBPVYPOLCGD-LADGPHEKSA-N
MW477.93 g/mol
LogP5.94
Rot. Bonds8

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

methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate (PubChem CID 134941480) has the molecular formula C24H29ClNO5P and a molecular weight of 477.93 g/mol. Its IUPAC name is methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate
PubChem CID134941480
Molecular FormulaC24H29ClNO5P
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Namemethyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate
SMILESC=C1CN(P(=O)(OCC)OCC)[C@@H](c2cccc(Cl)c2)[C@](C(=O)OC)(c2ccccc2)C1
InChIInChI=1S/C24H29ClNO5P/c1-5-30-32(28,31-6-2)26-17-18(3)16-24(23(27)29-4,20-12-8-7-9-13-20)22(26)19-11-10-14-21(25)15-19/h7-15,22H,3,5-6,16-17H2,1-2,4H3/t22-,24+/m0/s1
InChIKeyKOYJBPVYPOLCGD-LADGPHEKSA-N
XLogP5.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.94
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

(+/-)-threo-N-(3-Chlorobenzyl)methylphenidate
CID 52943751
(+/-)-threo-N-Benzyl-3''-chloromethylphenidate
CID 52945094
(+/-)-threo-N-(2-Chlorobenzyl)methylphenidate
CID 52945289
(+/-)-threo-N-(4-Chlorobenzyl)methylphenidate
CID 52949753
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 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-(3-chlorophenyl)propanoate
CID 21964371
Methyl 1-benzyl-3-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 11810454
Methyl 2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 75968759
Methyl 2-(1-benzylpiperidin-2-yl)-2-(3-chlorophenyl)acetate
CID 75969273
Methyl 2-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 75969351
Methyl 2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 75970997

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate (CID 134941480) is methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate is C=C1CN(P(=O)(OCC)OCC)[C@@H](c2cccc(Cl)c2)[C@](C(=O)OC)(c2ccccc2)C1.
What is the InChIKey of methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate?
The InChIKey is KOYJBPVYPOLCGD-LADGPHEKSA-N. The full InChI is InChI=1S/C24H29ClNO5P/c1-5-30-32(28,31-6-2)26-17-18(3)16-24(23(27)29-4,20-12-8-7-9-13-20)22(26)19-11-10-14-21(25)15-19/h7-15,22H,3,5-6,16-17H2,1-2,4H3/t22-,24+/m0/s1.
What are the key properties of methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate?
methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate has a molecular weight of 477.93 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(3-chlorophenyl)-1-diethoxyphosphoryl-5-methylidene-3-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 134941480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).