5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

C21H25NO4 — CID 73081210

IUPAC5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCOc1ccc(C2(C#N)CC3CC(C(=O)O)CC3C2)cc1OC1CCC1
InChIInChI=1S/C21H25NO4/c1-25-18-6-5-16(9-19(18)26-17-3-2-4-17)21(12-22)10-14-7-13(20(23)24)8-15(14)11-21/h5-6,9,13-15,17H,2-4,7-8,10-11H2,1H3,(H,23,24)
InChIKeyBFSLGRJSNMKENL-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.91
Rot. Bonds5

About 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (PubChem CID 73081210) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
PubChem CID73081210
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESCOc1ccc(C2(C#N)CC3CC(C(=O)O)CC3C2)cc1OC1CCC1
InChIInChI=1S/C21H25NO4/c1-25-18-6-5-16(9-19(18)26-17-3-2-4-17)21(12-22)10-14-7-13(20(23)24)8-15(14)11-21/h5-6,9,13-15,17H,2-4,7-8,10-11H2,1H3,(H,23,24)
InChIKeyBFSLGRJSNMKENL-UHFFFAOYSA-N
XLogP3.91
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid with MolForge

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Related Compounds

5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
5-cyano-5-[4-methoxy-3-(4-methylsulfanylbutoxy)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 72752776
cis-(3S,4R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3,4-bis(2-oxoethyl)cyclopentane-1-carbonitrile
CID 11210884
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 142985403
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660
5-bromo-1-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclobutyl]cyclohexa-2,4-diene-1-carboxylate
CID 23298804

Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (CID 73081210) is 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is COc1ccc(C2(C#N)CC3CC(C(=O)O)CC3C2)cc1OC1CCC1.
What is the InChIKey of 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is BFSLGRJSNMKENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-18-6-5-16(9-19(18)26-17-3-2-4-17)21(12-22)10-14-7-13(20(23)24)8-15(14)11-21/h5-6,9,13-15,17H,2-4,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 73081210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).