methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate

C14H19NO2 — CID 106487946

IUPACmethyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(CN)CC1Cc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(9-15,13(16)17-2)8-11-7-10-5-3-4-6-12(10)11/h3-6,11H,7-9,15H2,1-2H3
InChIKeyOMTKKRQVGTXODN-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate

methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate (PubChem CID 106487946) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate
PubChem CID106487946
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(CN)CC1Cc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(9-15,13(16)17-2)8-11-7-10-5-3-4-6-12(10)11/h3-6,11H,7-9,15H2,1-2H3
InChIKeyOMTKKRQVGTXODN-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate with MolForge

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-3-methylbutan-2-one
CID 79197153
2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-cyclopropylpropanoic acid
CID 106489750
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methoxy-2-methylpropanamide
CID 113233391
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974385
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
methyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487865
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-carbamothioyl-2-methylbutanamide
CID 114292397
N-(1-amino-2-methylpropan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide;hydrochloride
CID 119524742
1-O-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyloxy)ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 118200572

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate (CID 106487946) is methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate is COC(=O)C(C)(CN)CC1Cc2ccccc21.
What is the InChIKey of methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate?
The InChIKey is OMTKKRQVGTXODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(9-15,13(16)17-2)8-11-7-10-5-3-4-6-12(10)11/h3-6,11H,7-9,15H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate?
methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate has a molecular weight of 233.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylpropanoate is sourced from PubChem (CID 106487946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).