2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid

C16H21NO3 — CID 115429431

IUPAC2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1Cc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-16(4-2,15(19)20)10-17-14(18)13-9-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySBFMOWYQYZLGDC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.33
Rot. Bonds6

About 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid

2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid (PubChem CID 115429431) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
PubChem CID115429431
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1Cc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-16(4-2,15(19)20)10-17-14(18)13-9-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySBFMOWYQYZLGDC-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid 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

2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 154767029
N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113246017
N-(2-ethylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 115648847
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-[1-bromo-2-(bromomethyl)butan-2-yl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107868168
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(2-amino-2-sulfanylideneethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394762
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
N-(2-amino-3-methylbutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397119

Frequently Asked Questions

What is the IUPAC name of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid (CID 115429431) is 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1Cc2ccccc21)C(=O)O.
What is the InChIKey of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid?
The InChIKey is SBFMOWYQYZLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16(4-2,15(19)20)10-17-14(18)13-9-11-7-5-6-8-12(11)13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid?
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115429431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).