(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide

C18H22NO3P — CID 11427522

IUPAC(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESCCO[P@@]1(=O)CN(Cc2ccccc2)[C@@H](c2ccccc2)CO1
InChIInChI=1S/C18H22NO3P/c1-2-21-23(20)15-19(13-16-9-5-3-6-10-16)18(14-22-23)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,23+/m1/s1
InChIKeyWWGOGBGAKNKNLR-JPYJTQIMSA-N
MW331.35 g/mol
LogP4.45
Rot. Bonds5

About (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide

(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide (PubChem CID 11427522) has the molecular formula C18H22NO3P and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide
PubChem CID11427522
Molecular FormulaC18H22NO3P
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide
SMILESCCO[P@@]1(=O)CN(Cc2ccccc2)[C@@H](c2ccccc2)CO1
InChIInChI=1S/C18H22NO3P/c1-2-21-23(20)15-19(13-16-9-5-3-6-10-16)18(14-22-23)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,23+/m1/s1
InChIKeyWWGOGBGAKNKNLR-JPYJTQIMSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(1-Benzyl-1-methylpiperidin-1-ium-4-yl) octadecyl phosphate;hydrate
CID 45269648
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
NM 326
CID 196921
(2R)-2-[(2R,6R)-2-methyl-6-phenylpiperidin-1-yl]-2-phenylethanol
CID 15837207
Phenyl propyl morpholine
CID 70003996
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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide (CID 11427522) is (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide is CCO[P@@]1(=O)CN(Cc2ccccc2)[C@@H](c2ccccc2)CO1.
What is the InChIKey of (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is WWGOGBGAKNKNLR-JPYJTQIMSA-N. The full InChI is InChI=1S/C18H22NO3P/c1-2-21-23(20)15-19(13-16-9-5-3-6-10-16)18(14-22-23)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,23+/m1/s1.
What are the key properties of (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide?
(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 331.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 11427522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).