(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde

C34H42NO8P — CID 11411021

IUPAC(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
SMILESCCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(C)C=O)OCC
InChIInChI=1S/C34H42NO8P/c1-4-42-44(38,43-5-2)25-31(37)35-21-30(39-22-27-15-9-6-10-16-27)32(40-23-28-17-11-7-12-18-28)33(34(35,3)26-36)41-24-29-19-13-8-14-20-29/h6-20,26,30,32-33H,4-5,21-25H2,1-3H3/t30-,32+,33+,34-/m1/s1
InChIKeySWBRTYADXZSTTP-SBLQOOQRSA-N
MW623.68 g/mol
LogP5.81
Rot. Bonds16

About (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde

(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde (PubChem CID 11411021) has the molecular formula C34H42NO8P and a molecular weight of 623.68 g/mol. Its IUPAC name is (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
PubChem CID11411021
Molecular FormulaC34H42NO8P
Molecular Weight623.68 g/mol
Exact Mass623.26
IUPAC Name(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
SMILESCCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(C)C=O)OCC
InChIInChI=1S/C34H42NO8P/c1-4-42-44(38,43-5-2)25-31(37)35-21-30(39-22-27-15-9-6-10-16-27)32(40-23-28-17-11-7-12-18-28)33(34(35,3)26-36)41-24-29-19-13-8-14-20-29/h6-20,26,30,32-33H,4-5,21-25H2,1-3H3/t30-,32+,33+,34-/m1/s1
InChIKeySWBRTYADXZSTTP-SBLQOOQRSA-N
XLogP5.81
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731595
1-[(2R,3S,4R)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidin-1-yl]but-3-en-1-one
CID 11731593
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 122389774
(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one
CID 177401474
1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one
CID 177444812
(2R,3R,4S,5R,6R)-2-[(2S)-2-diethoxyphosphoryl-2-fluoroethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10532677
[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene
CID 101014394
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde?
The IUPAC name of (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde (CID 11411021) is (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde.
What is the SMILES notation for (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde?
The canonical SMILES for (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde is CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(C)C=O)OCC.
What is the InChIKey of (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde?
The InChIKey is SWBRTYADXZSTTP-SBLQOOQRSA-N. The full InChI is InChI=1S/C34H42NO8P/c1-4-42-44(38,43-5-2)25-31(37)35-21-30(39-22-27-15-9-6-10-16-27)32(40-23-28-17-11-7-12-18-28)33(34(35,3)26-36)41-24-29-19-13-8-14-20-29/h6-20,26,30,32-33H,4-5,21-25H2,1-3H3/t30-,32+,33+,34-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde?
(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde has a molecular weight of 623.68 g/mol, XLogP of 5.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde is sourced from PubChem (CID 11411021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).