methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate

C15H18NO8P — CID 102466667

IUPACmethyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)C(CCOP(=O)(OC)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18NO8P/c1-21-15(19)12(8-9-24-25(20,22-2)23-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,12H,8-9H2,1-3H3
InChIKeyBGHMWUZZXSMDJS-UHFFFAOYSA-N
MW371.28 g/mol
LogP1.63
Rot. Bonds8

About methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate

methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 102466667) has the molecular formula C15H18NO8P and a molecular weight of 371.28 g/mol. Its IUPAC name is methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID102466667
Molecular FormulaC15H18NO8P
Molecular Weight371.28 g/mol
Exact Mass371.08
IUPAC Namemethyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOC(=O)C(CCOP(=O)(OC)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18NO8P/c1-21-15(19)12(8-9-24-25(20,22-2)23-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,12H,8-9H2,1-3H3
InChIKeyBGHMWUZZXSMDJS-UHFFFAOYSA-N
XLogP1.63
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl 2-(1,3-dioxoisoindol-2-yl)-7,7,7-trifluoro-6-hydroxyheptanoate
CID 146517907
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-(1,3-dioxoisoindol-2-yl)-3-imidazol-1-ylpropanoate
CID 54174040
4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
CID 62478809

Frequently Asked Questions

What is the IUPAC name of methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate (CID 102466667) is methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate is COC(=O)C(CCOP(=O)(OC)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is BGHMWUZZXSMDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO8P/c1-21-15(19)12(8-9-24-25(20,22-2)23-3)16-13(17)10-6-4-5-7-11(10)14(16)18/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate?
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 371.28 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 102466667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).