ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate

C14H16N2O4 — CID 10707588

IUPACethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
SMILESCCOC(=O)[C@H]1ON[C@H]2c3ccccc3N(C)C(=O)[C@H]12
InChIInChI=1S/C14H16N2O4/c1-3-19-14(18)12-10-11(15-20-12)8-6-4-5-7-9(8)16(2)13(10)17/h4-7,10-12,15H,3H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyKMFGGWVKPOHSKJ-SRVKXCTJSA-N
MW276.29 g/mol
LogP0.79
Rot. Bonds2

About ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate

ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate (PubChem CID 10707588) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
PubChem CID10707588
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate
SMILESCCOC(=O)[C@H]1ON[C@H]2c3ccccc3N(C)C(=O)[C@H]12
InChIInChI=1S/C14H16N2O4/c1-3-19-14(18)12-10-11(15-20-12)8-6-4-5-7-9(8)16(2)13(10)17/h4-7,10-12,15H,3H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyKMFGGWVKPOHSKJ-SRVKXCTJSA-N
XLogP0.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
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ethyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 155908158
ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 138973973
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400114
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
(3R)-3-ethyl-1-methyl-3H-indol-2-one
CID 51382688
ethyl 5-chloro-1-methyl-2,4-dioxoquinoline-3-carboxylate
CID 74222338
methyl (1R,3R,3aR,6aS)-5-methyl-1-(2-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 125434634
ethyl 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)-2-oxoacetate
CID 117406951
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
The IUPAC name of ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate (CID 10707588) is ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate is CCOC(=O)[C@H]1ON[C@H]2c3ccccc3N(C)C(=O)[C@H]12.
What is the InChIKey of ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
The InChIKey is KMFGGWVKPOHSKJ-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-19-14(18)12-10-11(15-20-12)8-6-4-5-7-9(8)16(2)13(10)17/h4-7,10-12,15H,3H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate?
ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aS,9bR)-5-methyl-4-oxo-1,3,3a,9b-tetrahydro-[1,2]oxazolo[4,3-c]quinoline-3-carboxylate is sourced from PubChem (CID 10707588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).