methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate

C11H17NO2 — CID 141136777

IUPACmethyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate
SMILESCOC(=O)C12C=CCCC1CCNC2
InChIInChI=1S/C11H17NO2/c1-14-10(13)11-6-3-2-4-9(11)5-7-12-8-11/h3,6,9,12H,2,4-5,7-8H2,1H3
InChIKeyVPMRYYAFWHNXST-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.11
Rot. Bonds1

About methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate

methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate (PubChem CID 141136777) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate
PubChem CID141136777
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate
SMILESCOC(=O)C12C=CCCC1CCNC2
InChIInChI=1S/C11H17NO2/c1-14-10(13)11-6-3-2-4-9(11)5-7-12-8-11/h3,6,9,12H,2,4-5,7-8H2,1H3
InChIKeyVPMRYYAFWHNXST-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-hydroxy-3-methylpiperidine-3-carboxylate
CID 66976940
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
(3,3-dimethylpiperidin-4-yl) N-methylcarbamate
CID 130533515
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride
CID 121207588
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
methyl 1-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 141277029
methyl 1-(piperidine-4-carbonylamino)cycloheptane-1-carboxylate
CID 119279270
methyl 2-azabicyclo[3.2.0]heptane-1-carboxylate;hydrochloride
CID 165496032
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
methyl 3-methoxypiperidine-3-carboxylate
CID 165438540
(1S,6R)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid;hydrochloride
CID 71756356

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate?
The IUPAC name of methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate (CID 141136777) is methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate.
What is the SMILES notation for methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate?
The canonical SMILES for methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate is COC(=O)C12C=CCCC1CCNC2.
What is the InChIKey of methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate?
The InChIKey is VPMRYYAFWHNXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-14-10(13)11-6-3-2-4-9(11)5-7-12-8-11/h3,6,9,12H,2,4-5,7-8H2,1H3.
What are the key properties of methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate?
methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,4a,5,6-hexahydro-1H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 141136777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).