2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid

C15H21NO2 — CID 66418561

IUPAC2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)CC1Cc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(2)8-16(10-15(17)18)9-13-7-12-5-3-4-6-14(12)13/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyNQSWIEOEZJKARJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.37
Rot. Bonds6

About 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid

2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid (PubChem CID 66418561) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
PubChem CID66418561
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)CC1Cc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(2)8-16(10-15(17)18)9-13-7-12-5-3-4-6-14(12)13/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyNQSWIEOEZJKARJ-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]acetate
CID 66394683
2-[(2-cyclopropylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 79982333
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(cyclopentyl)amino]acetate
CID 115536740
2-[2-methylpropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetic acid
CID 65064011
methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
CID 66397204
2-[2-methylpropyl(3-phenoxypropyl)amino]acetic acid
CID 63064164
2-[2-methylpropyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetic acid
CID 65262446
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919

Frequently Asked Questions

What is the IUPAC name of 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid (CID 66418561) is 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)CC1Cc2ccccc21.
What is the InChIKey of 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid?
The InChIKey is NQSWIEOEZJKARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)8-16(10-15(17)18)9-13-7-12-5-3-4-6-14(12)13/h3-6,11,13H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid?
2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 66418561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).