methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate

C17H21NO3 — CID 80717906

IUPACmethyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate
SMILESCOC(=O)CN(C(=O)C1Cc2ccccc21)C1CCCC1
InChIInChI=1S/C17H21NO3/c1-21-16(19)11-18(13-7-3-4-8-13)17(20)15-10-12-6-2-5-9-14(12)15/h2,5-6,9,13,15H,3-4,7-8,10-11H2,1H3
InChIKeyMSXLONYLGUPJNX-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate

methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate (PubChem CID 80717906) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate
PubChem CID80717906
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate
SMILESCOC(=O)CN(C(=O)C1Cc2ccccc21)C1CCCC1
InChIInChI=1S/C17H21NO3/c1-21-16(19)11-18(13-7-3-4-8-13)17(20)15-10-12-6-2-5-9-14(12)15/h2,5-6,9,13,15H,3-4,7-8,10-11H2,1H3
InChIKeyMSXLONYLGUPJNX-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate 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

N-(2-aminoethyl)-N-cyclobutylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 102874151
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(cyclopentyl)amino]acetate
CID 115536740
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173
methyl 2-[cyclopentyl(phenylcarbamoyl)amino]acetate
CID 115536075
methyl 2-[2,3-dihydro-1H-indene-2-carbonyl(methyl)amino]acetate
CID 106703120
N-(2-hydroxycyclohexyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 102634428
methyl 2-[acetyl(cyclopentyl)amino]acetate
CID 80709615
N-methyl-N-[4-(methylamino)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 79123084
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]acetate
CID 66394683
methyl 2-[cyclopentyl-(2-phenylsulfanylacetyl)amino]acetate
CID 80718069
methyl 2-[cyclopentyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetate
CID 80709783
N-(2-hydroxyethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate?
The IUPAC name of methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate (CID 80717906) is methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate.
What is the SMILES notation for methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate?
The canonical SMILES for methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate is COC(=O)CN(C(=O)C1Cc2ccccc21)C1CCCC1.
What is the InChIKey of methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate?
The InChIKey is MSXLONYLGUPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16(19)11-18(13-7-3-4-8-13)17(20)15-10-12-6-2-5-9-14(12)15/h2,5-6,9,13,15H,3-4,7-8,10-11H2,1H3.
What are the key properties of methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate?
methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate has a molecular weight of 287.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate is sourced from PubChem (CID 80717906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).