(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide

C20H26NO3P — CID 10498668

IUPAC(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESCCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)OC
InChIInChI=1S/C20H26NO3P/c1-3-10-20-21(15-17-11-6-4-7-12-17)19(16-24-25(20,22)23-2)18-13-8-5-9-14-18/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3/t19-,20-,25?/m0/s1
InChIKeyHOZOJWQMNXUGLZ-QGGGIAGFSA-N
MW359.41 g/mol
LogP5.23
Rot. Bonds6

About (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide

(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide (PubChem CID 10498668) has the molecular formula C20H26NO3P and a molecular weight of 359.41 g/mol. Its IUPAC name is (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide
PubChem CID10498668
Molecular FormulaC20H26NO3P
Molecular Weight359.41 g/mol
Exact Mass359.17
IUPAC Name(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESCCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)OC
InChIInChI=1S/C20H26NO3P/c1-3-10-20-21(15-17-11-6-4-7-12-17)19(16-24-25(20,22)23-2)18-13-8-5-9-14-18/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3/t19-,20-,25?/m0/s1
InChIKeyHOZOJWQMNXUGLZ-QGGGIAGFSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.41
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide with MolForge

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Related Compounds

(1-Benzyl-1-methylpiperidin-1-ium-4-yl) hexadecyl phosphate
CID 23641432
(R)-1-benzyl-2-((R)-2-methoxy-1-phenylethyl)piperidine
CID 16719672
2-(1,1-Dibenzylpiperidin-1-ium-4-yl)ethyl octadecyl phosphate;hydrate
CID 45271313
2-[Benzyl(dimethyl)ammonio]ethyl hexadecyl phosphate
CID 71817488
2-[Benzyl(dimethyl)ammonio]ethyl tetradecyl phosphate
CID 71817490
2-[Benzyl(dimethyl)ammonio]ethyl octadecyl phosphate
CID 71817492
(2R)-2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-phenylethanol
CID 15837207
N-[[(2S,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
CID 11048088
4-Benzyl-3-(4-fluorophenyl)morpholine
CID 57212944
(1-Benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate
CID 58922557
(3S)-4-benzyl-3-(4-fluorophenyl)morpholine
CID 91128502
(3R)-3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholine
CID 142102077

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide (CID 10498668) is (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide is CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)OC.
What is the InChIKey of (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is HOZOJWQMNXUGLZ-QGGGIAGFSA-N. The full InChI is InChI=1S/C20H26NO3P/c1-3-10-20-21(15-17-11-6-4-7-12-17)19(16-24-25(20,22)23-2)18-13-8-5-9-14-18/h4-9,11-14,19-20H,3,10,15-16H2,1-2H3/t19-,20-,25?/m0/s1.
What are the key properties of (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide?
(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 359.41 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 10498668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).