methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate

C12H17NO5P- — CID 20726578

IUPACmethyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate
SMILESCN1C(=O)C2CC=CC(CCOP(C)(=O)[O-])C2C1=O
InChIInChI=1S/C12H18NO5P/c1-13-11(14)9-5-3-4-8(10(9)12(13)15)6-7-18-19(2,16)17/h3-4,8-10H,5-7H2,1-2H3,(H,16,17)/p-1
InChIKeyWKNLEDNBPDPOMY-UHFFFAOYSA-M
MW286.24 g/mol
LogP0.38
Rot. Bonds4

About methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate

methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate (PubChem CID 20726578) has the molecular formula C12H17NO5P- and a molecular weight of 286.24 g/mol. Its IUPAC name is methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate.

Molecular Properties

Compound Namemethyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate
PubChem CID20726578
Molecular FormulaC12H17NO5P-
Molecular Weight286.24 g/mol
Exact Mass286.08
IUPAC Namemethyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate
SMILESCN1C(=O)C2CC=CC(CCOP(C)(=O)[O-])C2C1=O
InChIInChI=1S/C12H18NO5P/c1-13-11(14)9-5-3-4-8(10(9)12(13)15)6-7-18-19(2,16)17/h3-4,8-10H,5-7H2,1-2H3,(H,16,17)/p-1
InChIKeyWKNLEDNBPDPOMY-UHFFFAOYSA-M
XLogP0.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
CID 163714871
(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 71485311
N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide
CID 101372966
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
(3aR,4R,7aS)-2-(6-azidohexyl)-4-diethoxyphosphoryl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 71485013
N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3157341
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102318527

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate?
The IUPAC name of methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate (CID 20726578) is methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate.
What is the SMILES notation for methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate?
The canonical SMILES for methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate is CN1C(=O)C2CC=CC(CCOP(C)(=O)[O-])C2C1=O.
What is the InChIKey of methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate?
The InChIKey is WKNLEDNBPDPOMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NO5P/c1-13-11(14)9-5-3-4-8(10(9)12(13)15)6-7-18-19(2,16)17/h3-4,8-10H,5-7H2,1-2H3,(H,16,17)/p-1.
What are the key properties of methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate?
methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate has a molecular weight of 286.24 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate is sourced from PubChem (CID 20726578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).