methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate

C21H26NO5P — CID 10525208

IUPACmethyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)O
InChIInChI=1S/C21H26NO5P/c1-26-21(23)14-8-13-20-22(15-17-9-4-2-5-10-17)19(16-27-28(20,24)25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,24,25)/t19-,20-/m0/s1
InChIKeyBPCJORMADOBOAG-PMACEKPBSA-N
MW403.42 g/mol
LogP4.11
Rot. Bonds7

About methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate

methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate (PubChem CID 10525208) has the molecular formula C21H26NO5P and a molecular weight of 403.42 g/mol. Its IUPAC name is methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate
PubChem CID10525208
Molecular FormulaC21H26NO5P
Molecular Weight403.42 g/mol
Exact Mass403.15
IUPAC Namemethyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)O
InChIInChI=1S/C21H26NO5P/c1-26-21(23)14-8-13-20-22(15-17-9-4-2-5-10-17)19(16-27-28(20,24)25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,24,25)/t19-,20-/m0/s1
InChIKeyBPCJORMADOBOAG-PMACEKPBSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate with MolForge

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Related Compounds

methyl 5-[(3R,5R)-3-methyl-5-phenylmorpholin-4-yl]-5-oxopentanoate
CID 124890114
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
CID 71352791
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate
CID 11419611
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,3S,5S)-4-benzyl-2,3-dimethyl-5-phenylmorpholine
CID 140974143
(5R)-4-benzyl-5-phenyl-3-propylmorpholin-2-one
CID 102009380
methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate
CID 102311238
(2R,4R)-3-benzyl-4-phenyl-2-(2-phenylethyl)-1,3-oxazolidine
CID 11067883
methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
CID 171951560

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
The IUPAC name of methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate (CID 10525208) is methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate is COC(=O)CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)O.
What is the InChIKey of methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
The InChIKey is BPCJORMADOBOAG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26NO5P/c1-26-21(23)14-8-13-20-22(15-17-9-4-2-5-10-17)19(16-27-28(20,24)25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,24,25)/t19-,20-/m0/s1.
What are the key properties of methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate has a molecular weight of 403.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate is sourced from PubChem (CID 10525208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).