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

C13H13NO3 — CID 66396875

IUPAC1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)C1Cc2ccccc21
InChIInChI=1S/C13H13NO3/c15-11(14-13(5-6-13)12(16)17)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,14,15)(H,16,17)
InChIKeyDGRJYONKLLOVTA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.06
Rot. Bonds3

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

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid (PubChem CID 66396875) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid
PubChem CID66396875
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)C1Cc2ccccc21
InChIInChI=1S/C13H13NO3/c15-11(14-13(5-6-13)12(16)17)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,14,15)(H,16,17)
InChIKeyDGRJYONKLLOVTA-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
CID 66396084
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136013
N-[1-(aminomethyl)cyclopentyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395955
1-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81161703
1-(3,4-dihydro-2H-chromene-3-carbonylamino)cyclopropane-1-carboxylic acid
CID 65453008
1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79213970
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
N-[[1-(2-chloroethyl)cyclopropyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114757939
N-(4-hydroxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396911

Frequently Asked Questions

What is the IUPAC name of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid (CID 66396875) is 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)C1Cc2ccccc21.
What is the InChIKey of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid?
The InChIKey is DGRJYONKLLOVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-11(14-13(5-6-13)12(16)17)10-7-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid?
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66396875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).