ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate

C17H26NO7P — CID 118351684

IUPACethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(CCN1C(=O)C2C3CCC(O3)C2C1=O)OCC
InChIInChI=1S/C17H26NO7P/c1-3-23-13(19)7-9-26(22,24-4-2)10-8-18-16(20)14-11-5-6-12(25-11)15(14)17(18)21/h11-12,14-15H,3-10H2,1-2H3
InChIKeyRNYCDUHXPAUZAB-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.42
Rot. Bonds9

About ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate

ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate (PubChem CID 118351684) has the molecular formula C17H26NO7P and a molecular weight of 387.37 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate
PubChem CID118351684
Molecular FormulaC17H26NO7P
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Nameethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(CCN1C(=O)C2C3CCC(O3)C2C1=O)OCC
InChIInChI=1S/C17H26NO7P/c1-3-23-13(19)7-9-26(22,24-4-2)10-8-18-16(20)14-11-5-6-12(25-11)15(14)17(18)21/h11-12,14-15H,3-10H2,1-2H3
InChIKeyRNYCDUHXPAUZAB-UHFFFAOYSA-N
XLogP1.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxy(propyl)phosphoryl]propanoate
CID 14963465
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
2-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 119436468
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988920
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946686
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
N-[3-(aminomethyl)pentan-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide;hydrochloride
CID 119570743
N-(3-amino-4-methylpentyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-methylpropanamide;hydrochloride
CID 119659798
(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
CID 98532850
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate?
The IUPAC name of ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate (CID 118351684) is ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate.
What is the SMILES notation for ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate?
The canonical SMILES for ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate is CCOC(=O)CCP(=O)(CCN1C(=O)C2C3CCC(O3)C2C1=O)OCC.
What is the InChIKey of ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate?
The InChIKey is RNYCDUHXPAUZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO7P/c1-3-23-13(19)7-9-26(22,24-4-2)10-8-18-16(20)14-11-5-6-12(25-11)15(14)17(18)21/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate?
ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate has a molecular weight of 387.37 g/mol, XLogP of 1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate is sourced from PubChem (CID 118351684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).