3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate

C24H40NO5PS — CID 163833316

IUPAC3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate
SMILESCCOP(=O)(CCCOC(=O)C1CCN(CC[C@@H](C)CSc2ccccc2)CC1)OCC
InChIInChI=1S/C24H40NO5PS/c1-4-29-31(27,30-5-2)19-9-18-28-24(26)22-13-16-25(17-14-22)15-12-21(3)20-32-23-10-7-6-8-11-23/h6-8,10-11,21-22H,4-5,9,12-20H2,1-3H3/t21-/m1/s1
InChIKeyJVAADPLZMLFXAK-OAQYLSRUSA-N
MW485.63 g/mol
LogP5.72
Rot. Bonds15

About 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate

3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate (PubChem CID 163833316) has the molecular formula C24H40NO5PS and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate
PubChem CID163833316
Molecular FormulaC24H40NO5PS
Molecular Weight485.63 g/mol
Exact Mass485.24
IUPAC Name3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate
SMILESCCOP(=O)(CCCOC(=O)C1CCN(CC[C@@H](C)CSc2ccccc2)CC1)OCC
InChIInChI=1S/C24H40NO5PS/c1-4-29-31(27,30-5-2)19-9-18-28-24(26)22-13-16-25(17-14-22)15-12-21(3)20-32-23-10-7-6-8-11-23/h6-8,10-11,21-22H,4-5,9,12-20H2,1-3H3/t21-/m1/s1
InChIKeyJVAADPLZMLFXAK-OAQYLSRUSA-N
XLogP5.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-amino-4-phenylsulfanylbutyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 67069523
benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate
CID 142003970
tert-butyl N-[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]carbamate
CID 129270255
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
ethyl 1-[3-(4-propan-2-yloxyphenoxy)propyl]piperidine-4-carboxylate
CID 6461813
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate?
The IUPAC name of 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate (CID 163833316) is 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate?
The canonical SMILES for 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate is CCOP(=O)(CCCOC(=O)C1CCN(CC[C@@H](C)CSc2ccccc2)CC1)OCC.
What is the InChIKey of 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate?
The InChIKey is JVAADPLZMLFXAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H40NO5PS/c1-4-29-31(27,30-5-2)19-9-18-28-24(26)22-13-16-25(17-14-22)15-12-21(3)20-32-23-10-7-6-8-11-23/h6-8,10-11,21-22H,4-5,9,12-20H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate?
3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.72, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpropyl 1-[(3R)-3-methyl-4-phenylsulfanylbutyl]piperidine-4-carboxylate is sourced from PubChem (CID 163833316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).