4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C19H25NO3 — CID 166815654

IUPAC4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)C23CCC(C(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C19H25NO3/c1-14-3-5-15(6-4-14)13-20(2)16(21)18-7-10-19(11-8-18,12-9-18)17(22)23/h3-6H,7-13H2,1-2H3,(H,22,23)
InChIKeyVKXKWIDVIFWSTI-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.38
Rot. Bonds4

About 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 166815654) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID166815654
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)C23CCC(C(=O)O)(CC2)CC3)cc1
InChIInChI=1S/C19H25NO3/c1-14-3-5-15(6-4-14)13-20(2)16(21)18-7-10-19(11-8-18,12-9-18)17(22)23/h3-6H,7-13H2,1-2H3,(H,22,23)
InChIKeyVKXKWIDVIFWSTI-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62095554
N,4-dimethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 63121399
1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43385413
4-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120918448
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
1-ethylsulfonyl-N-methyl-N-[(4-methylphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 78816373
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
N-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-N-methylcyclopropane-1-carboxamide
CID 115182311
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
1-N'-benzyl-1-N-(2,4-dimethylphenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108975549

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 166815654) is 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1ccc(CN(C)C(=O)C23CCC(C(=O)O)(CC2)CC3)cc1.
What is the InChIKey of 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is VKXKWIDVIFWSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14-3-5-15(6-4-14)13-20(2)16(21)18-7-10-19(11-8-18,12-9-18)17(22)23/h3-6H,7-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(4-methylphenyl)methyl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 166815654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).