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

C16H19NO3 — CID 66397056

IUPAC4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2Cc3ccccc32)CC1
InChIInChI=1S/C16H19NO3/c18-15(14-9-11-3-1-2-4-13(11)14)17-12-7-5-10(6-8-12)16(19)20/h1-4,10,12,14H,5-9H2,(H,17,18)(H,19,20)
InChIKeySKRMVGOLSNNNMH-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.09
Rot. Bonds3

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

4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 66397056) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID66397056
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C2Cc3ccccc32)CC1
InChIInChI=1S/C16H19NO3/c18-15(14-9-11-3-1-2-4-13(11)14)17-12-7-5-10(6-8-12)16(19)20/h1-4,10,12,14H,5-9H2,(H,17,18)(H,19,20)
InChIKeySKRMVGOLSNNNMH-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dihydro-1H-indene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119229646
cis-(1R,3S)-3-(2,3-dihydro-1H-indene-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 120679080
4-[(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229415
N-pyrrolidin-3-ylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397068
4-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79214122
N-(4-hydroxycyclohexyl)-2,3-dihydro-1H-indene-1-carboxamide
CID 77081814
N-(3-azabicyclo[3.1.0]hexan-6-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66394400
N-[2-(aminomethyl)cyclopentyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395880
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 66394350
3-(2,3-dihydro-1H-indole-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 77110035
3-(2,3-dihydro-1-benzofuran-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 66032698
4-[[(1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148433

Frequently Asked Questions

What is the IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid (CID 66397056) is 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C2Cc3ccccc32)CC1.
What is the InChIKey of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SKRMVGOLSNNNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(14-9-11-3-1-2-4-13(11)14)17-12-7-5-10(6-8-12)16(19)20/h1-4,10,12,14H,5-9H2,(H,17,18)(H,19,20).
What are the key properties of 4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid?
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.09, 3 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66397056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).