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

C22H28NO5P — CID 10740675

IUPACmethyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)OC
InChIInChI=1S/C22H28NO5P/c1-26-22(24)15-9-14-21-23(16-18-10-5-3-6-11-18)20(17-28-29(21,25)27-2)19-12-7-4-8-13-19/h3-8,10-13,20-21H,9,14-17H2,1-2H3/t20-,21-,29?/m0/s1
InChIKeyMWNQTCNLZRQDFM-RLTOAWKYSA-N
MW417.44 g/mol
LogP4.77
Rot. Bonds8

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

methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate (PubChem CID 10740675) has the molecular formula C22H28NO5P and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate
PubChem CID10740675
Molecular FormulaC22H28NO5P
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Namemethyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate
SMILESCOC(=O)CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)OC
InChIInChI=1S/C22H28NO5P/c1-26-22(24)15-9-14-21-23(16-18-10-5-3-6-11-18)20(17-28-29(21,25)27-2)19-12-7-4-8-13-19/h3-8,10-13,20-21H,9,14-17H2,1-2H3/t20-,21-,29?/m0/s1
InChIKeyMWNQTCNLZRQDFM-RLTOAWKYSA-N
XLogP4.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2S,5S)-4-benzyl-2-ethoxy-5-phenyl-1,4,2lambda5-oxazaphosphinane 2-oxide
CID 11427522
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2-(2-methylphenyl)-3-phenylpiperidine-3-carboxylate
CID 102280484
methyl (2S,3R)-1-diethoxyphosphoryl-5-methylidene-2,3-diphenylpiperidine-3-carboxylate
CID 102280485
Ethyl 2-(2-oxo-2,4-diphenyl-1,3,2lambda5-oxazaphosphinan-3-yl)acetate
CID 10237094
Ethyl 5-[(3-benzylphenyl)methyl-methylamino]-2-diethoxyphosphorylpentanoate
CID 19699942
2-(2-Oxo-2,4-diphenyl-1,3,2lambda5-oxazaphosphinan-3-yl)acetic acid
CID 22677712
(3S,5R)-4-benzyl-2-methoxy-5-phenyl-3-propyl-1,4,2lambda5-oxazaphosphinane 2-oxide
CID 10498668
methyl 4-[(3S,5R)-4-benzyl-2-hydroxy-2-oxo-5-phenyl-1,4,2lambda5-oxazaphosphinan-3-yl]butanoate
CID 10525208
(3S,5R)-3,4-dibenzyl-2-methoxy-5-phenyl-1,4,2lambda5-oxazaphosphinane 2-oxide
CID 10573442
(3S,5R)-4-benzyl-3-ethyl-2-methoxy-5-phenyl-1,4,2lambda5-oxazaphosphinane 2-oxide
CID 10617498
(3S,5R)-4-benzyl-2-hydroxy-5-phenyl-3-propyl-1,4,2lambda5-oxazaphosphinane 2-oxide
CID 10665198
(3S,5R)-4-benzyl-2-methoxy-3-methyl-5-phenyl-1,4,2lambda5-oxazaphosphinane 2-oxide
CID 10687941

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
The IUPAC name of methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate (CID 10740675) is methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate is COC(=O)CCC[C@H]1N(Cc2ccccc2)[C@H](c2ccccc2)COP1(=O)OC.
What is the InChIKey of methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
The InChIKey is MWNQTCNLZRQDFM-RLTOAWKYSA-N. The full InChI is InChI=1S/C22H28NO5P/c1-26-22(24)15-9-14-21-23(16-18-10-5-3-6-11-18)20(17-28-29(21,25)27-2)19-12-7-4-8-13-19/h3-8,10-13,20-21H,9,14-17H2,1-2H3/t20-,21-,29?/m0/s1.
What are the key properties of methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate?
methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate has a molecular weight of 417.44 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R)-4-benzyl-2-methoxy-2-oxo-5-phenyl-1,4,2λ5-oxazaphosphinan-3-yl]butanoate is sourced from PubChem (CID 10740675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).