methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate

C17H26NO5P — CID 91115333

IUPACmethyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N1CCCOP1(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H26NO5P/c1-13(2)12-16(17(19)22-4)18-10-5-11-23-24(18,20)15-8-6-14(21-3)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3/t16-,24?/m1/s1
InChIKeyCUKRBDLYUQUGSM-YAOANENCSA-N
MW355.37 g/mol
LogP2.82
Rot. Bonds6

About methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate

methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate (PubChem CID 91115333) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate
PubChem CID91115333
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Namemethyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)N1CCCOP1(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H26NO5P/c1-13(2)12-16(17(19)22-4)18-10-5-11-23-24(18,20)15-8-6-14(21-3)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3/t16-,24?/m1/s1
InChIKeyCUKRBDLYUQUGSM-YAOANENCSA-N
XLogP2.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate (CID 91115333) is methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)N1CCCOP1(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?
The InChIKey is CUKRBDLYUQUGSM-YAOANENCSA-N. The full InChI is InChI=1S/C17H26NO5P/c1-13(2)12-16(17(19)22-4)18-10-5-11-23-24(18,20)15-8-6-14(21-3)7-9-15/h6-9,13,16H,5,10-12H2,1-4H3/t16-,24?/m1/s1.
What are the key properties of methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate?
methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate has a molecular weight of 355.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate is sourced from PubChem (CID 91115333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).