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

C17H21NO3 — CID 66396084

IUPAC1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)C1Cc2ccccc21
InChIInChI=1S/C17H21NO3/c19-15(14-11-12-7-3-4-8-13(12)14)18-17(16(20)21)9-5-1-2-6-10-17/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,18,19)(H,20,21)
InChIKeySVMCKZBHNXNCLP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.62
Rot. Bonds3

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

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid (PubChem CID 66396084) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
PubChem CID66396084
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)C1Cc2ccccc21
InChIInChI=1S/C17H21NO3/c19-15(14-11-12-7-3-4-8-13(12)14)18-17(16(20)21)9-5-1-2-6-10-17/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,18,19)(H,20,21)
InChIKeySVMCKZBHNXNCLP-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.62
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)cyclopropane-1-carboxylic acid
CID 66396875
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136013
1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79213970
N-[1-(aminomethyl)cyclopentyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395955
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
1-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81161703
N-[[1-(aminomethyl)cyclohexyl]methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 103970185
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97205018
1-[(2-phenylcyclopropanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 78971312
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
1-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97311297
1-[[2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176592

Frequently Asked Questions

What is the IUPAC name of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid (CID 66396084) is 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)C1Cc2ccccc21.
What is the InChIKey of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid?
The InChIKey is SVMCKZBHNXNCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-15(14-11-12-7-3-4-8-13(12)14)18-17(16(20)21)9-5-1-2-6-10-17/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,18,19)(H,20,21).
What are the key properties of 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid?
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.62, 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)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 66396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).