methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate

C10H14N2O3 — CID 139233986

IUPACmethyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1CC(=O)N[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C10H14N2O3/c1-15-10(14)12-6-9(13)11-7-4-2-3-5-8(7)12/h2,4,7-8H,3,5-6H2,1H3,(H,11,13)/t7-,8+/m1/s1
InChIKeyUQRZBPNTOYMYHL-SFYZADRCSA-N
MW210.23 g/mol
LogP0.27
Rot. Bonds

About methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate

methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate (PubChem CID 139233986) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate
PubChem CID139233986
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1CC(=O)N[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C10H14N2O3/c1-15-10(14)12-6-9(13)11-7-4-2-3-5-8(7)12/h2,4,7-8H,3,5-6H2,1H3,(H,11,13)/t7-,8+/m1/s1
InChIKeyUQRZBPNTOYMYHL-SFYZADRCSA-N
XLogP0.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Acetyltetrahydroquinoxalin-2-one
CID 129788254
1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}piperazine
CID 56872505
(4aR)-1,4,4a,5,6,7-hexahydroquinoxaline-2,3-dione
CID 66936241
1,4,4a,5,6,7-Hexahydroquinoxaline-2,3-dione
CID 68435104
3-prop-2-enyl-3,4,4a,5,6,8a-hexahydro-1H-quinoxalin-2-one
CID 70392241
1-Prop-2-enyl-3,4,4a,5,6,7-hexahydroquinoxalin-2-one
CID 70392243
4-methyl-6,7,8,8a-tetrahydro-1H-quinoxaline-2,3-dione
CID 70418755
1-(Tert-butyl)tetrahydroquinoxalin-2,3-dione
CID 86749675
(9aS)-3,6,9,9a-tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 45088897
2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-N-prop-2-enylacetamide
CID 53544385
1-Cyclohex-3-en-1-ylpiperazine-2,5-dione
CID 65677355
2-(Cyclohex-3-en-1-ylamino)-1-piperidin-1-ylethanone
CID 65677505

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate?
The IUPAC name of methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate (CID 139233986) is methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate is COC(=O)N1CC(=O)N[C@@H]2C=CCC[C@@H]21.
What is the InChIKey of methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate?
The InChIKey is UQRZBPNTOYMYHL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-15-10(14)12-6-9(13)11-7-4-2-3-5-8(7)12/h2,4,7-8H,3,5-6H2,1H3,(H,11,13)/t7-,8+/m1/s1.
What are the key properties of methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate?
methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-3-oxo-2,4,4a,7,8,8a-hexahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 139233986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).