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

C14H17NO3 — CID 66394930

IUPAC4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H17NO3/c1-9(6-7-13(16)17)15-14(18)12-8-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyLMJLUNFLCRRLOI-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.70
Rot. Bonds5

About 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid

4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid (PubChem CID 66394930) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
PubChem CID66394930
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C14H17NO3/c1-9(6-7-13(16)17)15-14(18)12-8-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyLMJLUNFLCRRLOI-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxypentan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 113376584
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
3-(2,3-dihydro-1H-indene-1-carbonylamino)butanoic acid
CID 119221067
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
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
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
CID 107821221
N-(1-chloro-4-methoxybutan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114211890
N-(1-aminohexan-2-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 80696358

Frequently Asked Questions

What is the IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid?
The IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid (CID 66394930) is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid.
What is the SMILES notation for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid?
The canonical SMILES for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid is CC(CCC(=O)O)NC(=O)C1Cc2ccccc21.
What is the InChIKey of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid?
The InChIKey is LMJLUNFLCRRLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(6-7-13(16)17)15-14(18)12-8-10-4-2-3-5-11(10)12/h2-5,9,12H,6-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid?
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)pentanoic acid is sourced from PubChem (CID 66394930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).