2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid

C16H20ClNO3 — CID 154767029

IUPAC2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1Cc2c(Cl)cccc21)C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-3-16(4-2,15(20)21)9-18-14(19)12-8-11-10(12)6-5-7-13(11)17/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJADYFWIAXSNKMG-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.99
Rot. Bonds6

About 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 154767029) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID154767029
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1Cc2c(Cl)cccc21)C(=O)O
InChIInChI=1S/C16H20ClNO3/c1-3-16(4-2,15(20)21)9-18-14(19)12-8-11-10(12)6-5-7-13(11)17/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJADYFWIAXSNKMG-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid with MolForge

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Related Compounds

2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
CID 115429431
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500
2-[[[2-(2-chlorophenyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid
CID 122128586
2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
CID 138030502
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
CID 113308504
2-[[(6-chloropyridine-2-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308451
N-(2-hydroxy-2-methylpentyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113246017
2-[[(2,4-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429513
3-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 97324672
N-(2,2-dimethylbutyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 103461461
8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 170902958

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 154767029) is 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1Cc2c(Cl)cccc21)C(=O)O.
What is the InChIKey of 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is JADYFWIAXSNKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-16(4-2,15(20)21)9-18-14(19)12-8-11-10(12)6-5-7-13(11)17/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 309.79 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 154767029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).