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

C12H13NO3 — CID 66396862

IUPAC2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
SMILESCC(NC(=O)C1Cc2ccccc21)C(=O)O
InChIInChI=1S/C12H13NO3/c1-7(12(15)16)13-11(14)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyVDFYPVKUCXGQNA-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.92
Rot. Bonds3

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

2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid (PubChem CID 66396862) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
PubChem CID66396862
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
SMILESCC(NC(=O)C1Cc2ccccc21)C(=O)O
InChIInChI=1S/C12H13NO3/c1-7(12(15)16)13-11(14)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyVDFYPVKUCXGQNA-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)propanoic acid
CID 119238189
(2R)-2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)propanoic acid
CID 65262155
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
CID 66394930
N-(4-hydroxypentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113376584
(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
CID 107821221
N-(1-bromo-4-methylpentan-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114177782
N-(1-chloro-4-methylpentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113272455
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
(2R)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoic acid
CID 54991181
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid?
The IUPAC name of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid (CID 66396862) is 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid.
What is the SMILES notation for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid?
The canonical SMILES for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid is CC(NC(=O)C1Cc2ccccc21)C(=O)O.
What is the InChIKey of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid?
The InChIKey is VDFYPVKUCXGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7(12(15)16)13-11(14)10-6-8-4-2-3-5-9(8)10/h2-5,7,10H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid?
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.92, 3 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)propanoic acid is sourced from PubChem (CID 66396862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).