(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline

C13H23N2O3P — CID 11849888

IUPAC(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline
SMILESCCOP(=O)(OCC)C1=N[C@@H]2CCCC[C@@H]2N=C1C
InChIInChI=1S/C13H23N2O3P/c1-4-17-19(16,18-5-2)13-10(3)14-11-8-6-7-9-12(11)15-13/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyNXRNKHSCHRLCJH-NWDGAFQWSA-N
MW286.31 g/mol
LogP3.44
Rot. Bonds5

About (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline

(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline (PubChem CID 11849888) has the molecular formula C13H23N2O3P and a molecular weight of 286.31 g/mol. Its IUPAC name is (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline.

Molecular Properties

Compound Name(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline
PubChem CID11849888
Molecular FormulaC13H23N2O3P
Molecular Weight286.31 g/mol
Exact Mass286.14
IUPAC Name(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline
SMILESCCOP(=O)(OCC)C1=N[C@@H]2CCCC[C@@H]2N=C1C
InChIInChI=1S/C13H23N2O3P/c1-4-17-19(16,18-5-2)13-10(3)14-11-8-6-7-9-12(11)15-13/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyNXRNKHSCHRLCJH-NWDGAFQWSA-N
XLogP3.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.44
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 (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline?
The IUPAC name of (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline (CID 11849888) is (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline.
What is the SMILES notation for (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline?
The canonical SMILES for (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline is CCOP(=O)(OCC)C1=N[C@@H]2CCCC[C@@H]2N=C1C.
What is the InChIKey of (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline?
The InChIKey is NXRNKHSCHRLCJH-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H23N2O3P/c1-4-17-19(16,18-5-2)13-10(3)14-11-8-6-7-9-12(11)15-13/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline?
(4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline has a molecular weight of 286.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-diethoxyphosphoryl-3-methyl-4a,5,6,7,8,8a-hexahydroquinoxaline is sourced from PubChem (CID 11849888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).