methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate

C15H21NO2 — CID 66397204

IUPACmethyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)CC1Cc2ccccc21
InChIInChI=1S/C15H21NO2/c1-3-16(9-8-15(17)18-2)11-13-10-12-6-4-5-7-14(12)13/h4-7,13H,3,8-11H2,1-2H3
InChIKeyZGRATNJRSUZOKN-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate

methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate (PubChem CID 66397204) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
PubChem CID66397204
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)CC1Cc2ccccc21
InChIInChI=1S/C15H21NO2/c1-3-16(9-8-15(17)18-2)11-13-10-12-6-4-5-7-14(12)13/h4-7,13H,3,8-11H2,1-2H3
InChIKeyZGRATNJRSUZOKN-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]acetate
CID 66394683
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide
CID 66418926
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(cyclopentyl)amino]acetate
CID 115536740
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
CID 66394694
methyl 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanoate
CID 66364601
2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
CID 66418561
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13191503
methyl 3-(4-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 101133298
methyl 3-[ethyl(3-phenylprop-2-ynyl)amino]propanoate
CID 62339712
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate (CID 66397204) is methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate is CCN(CCC(=O)OC)CC1Cc2ccccc21.
What is the InChIKey of methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate?
The InChIKey is ZGRATNJRSUZOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16(9-8-15(17)18-2)11-13-10-12-6-4-5-7-14(12)13/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate?
methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate has a molecular weight of 247.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate is sourced from PubChem (CID 66397204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).