ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate

C13H21NO3 — CID 90296606

IUPACethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC(=O)CC[C@H]2N(C)C1
InChIInChI=1S/C13H21NO3/c1-3-17-13(16)10-6-9-7-11(15)4-5-12(9)14(2)8-10/h9-10,12H,3-8H2,1-2H3/t9-,10-,12-/m1/s1
InChIKeySBVZPZJJCBWILW-CKYFFXLPSA-N
MW239.31 g/mol
LogP1.24
Rot. Bonds2

About ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate

ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate (PubChem CID 90296606) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
PubChem CID90296606
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CC(=O)CC[C@H]2N(C)C1
InChIInChI=1S/C13H21NO3/c1-3-17-13(16)10-6-9-7-11(15)4-5-12(9)14(2)8-10/h9-10,12H,3-8H2,1-2H3/t9-,10-,12-/m1/s1
InChIKeySBVZPZJJCBWILW-CKYFFXLPSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 129391483
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
CID 14552461
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl (5aR,8R,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazoline-8-carboxylate
CID 90296656

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate (CID 90296606) is ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2CC(=O)CC[C@H]2N(C)C1.
What is the InChIKey of ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
The InChIKey is SBVZPZJJCBWILW-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-17-13(16)10-6-9-7-11(15)4-5-12(9)14(2)8-10/h9-10,12H,3-8H2,1-2H3/t9-,10-,12-/m1/s1.
What are the key properties of ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate is sourced from PubChem (CID 90296606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).