(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C14H26N2O3 — CID 100895756

IUPAC(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCOC(CN1CC(=O)N[C@@H]2CCCC[C@H]21)OCC
InChIInChI=1S/C14H26N2O3/c1-3-18-14(19-4-2)10-16-9-13(17)15-11-7-5-6-8-12(11)16/h11-12,14H,3-10H2,1-2H3,(H,15,17)/t11-,12-/m1/s1
InChIKeyMRBKZPOMDOIKKE-VXGBXAGGSA-N
MW270.37 g/mol
LogP1.13
Rot. Bonds6

About (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 100895756) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID100895756
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCCOC(CN1CC(=O)N[C@@H]2CCCC[C@H]21)OCC
InChIInChI=1S/C14H26N2O3/c1-3-18-14(19-4-2)10-16-9-13(17)15-11-7-5-6-8-12(11)16/h11-12,14H,3-10H2,1-2H3,(H,15,17)/t11-,12-/m1/s1
InChIKeyMRBKZPOMDOIKKE-VXGBXAGGSA-N
XLogP1.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 100895756) is (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is CCOC(CN1CC(=O)N[C@@H]2CCCC[C@H]21)OCC.
What is the InChIKey of (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is MRBKZPOMDOIKKE-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-18-14(19-4-2)10-16-9-13(17)15-11-7-5-6-8-12(11)16/h11-12,14H,3-10H2,1-2H3,(H,15,17)/t11-,12-/m1/s1.
What are the key properties of (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 270.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 100895756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).