ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate

C12H21NO2 — CID 117272825

IUPACethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CN[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10/h9-11,13H,2-8H2,1H3/t9-,10?,11-/m0/s1
InChIKeyBWTLBDSZVWRFHD-JRUYECLLSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds2

About ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate

ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate (PubChem CID 117272825) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate
PubChem CID117272825
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CN[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H21NO2/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10/h9-11,13H,2-8H2,1H3/t9-,10?,11-/m0/s1
InChIKeyBWTLBDSZVWRFHD-JRUYECLLSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate
CID 117272841
(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 174521109
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
ethyl 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 170905947

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate (CID 117272825) is ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate is CCOC(=O)C1CN[C@H]2CCCC[C@H]2C1.
What is the InChIKey of ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate?
The InChIKey is BWTLBDSZVWRFHD-JRUYECLLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10/h9-11,13H,2-8H2,1H3/t9-,10?,11-/m0/s1.
What are the key properties of ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate?
ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate is sourced from PubChem (CID 117272825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).