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

C17H21NO3 — CID 66408469

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCC2Cc3ccccc32)C1
InChIInChI=1S/C17H21NO3/c19-16(12-5-3-6-13(9-12)17(20)21)18-10-14-8-11-4-1-2-7-15(11)14/h1-2,4,7,12-14H,3,5-6,8-10H2,(H,18,19)(H,20,21)
InChIKeyURCQRWNDNJVFKA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.33
Rot. Bonds4

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

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 66408469) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID66408469
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCC2Cc3ccccc32)C1
InChIInChI=1S/C17H21NO3/c19-16(12-5-3-6-13(9-12)17(20)21)18-10-14-8-11-4-1-2-7-15(11)14/h1-2,4,7,12-14H,3,5-6,8-10H2,(H,18,19)(H,20,21)
InChIKeyURCQRWNDNJVFKA-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,6R)-6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962060
4-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclohexane-1-carboxamide
CID 79527550
3-(cyclobutylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789913
(2S,4S)-N-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632479
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-1-carboxamide
CID 113225865
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 66394350
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106744817
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 66408469) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NCC2Cc3ccccc32)C1.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is URCQRWNDNJVFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(12-5-3-6-13(9-12)17(20)21)18-10-14-8-11-4-1-2-7-15(11)14/h1-2,4,7,12-14H,3,5-6,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66408469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).