methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate

C18H23NO3 — CID 165437834

IUPACmethyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)Nc3ccccc3C)(CC1)CC2
InChIInChI=1S/C18H23NO3/c1-13-5-3-4-6-14(13)19-15(20)17-7-10-18(11-8-17,12-9-17)16(21)22-2/h3-6H,7-12H2,1-2H3,(H,19,20)
InChIKeyMOUSNTBYFDFXEE-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.45
Rot. Bonds3

About methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 165437834) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID165437834
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)Nc3ccccc3C)(CC1)CC2
InChIInChI=1S/C18H23NO3/c1-13-5-3-4-6-14(13)19-15(20)17-7-10-18(11-8-17,12-9-17)16(21)22-2/h3-6H,7-12H2,1-2H3,(H,19,20)
InChIKeyMOUSNTBYFDFXEE-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl {4-[(4-tert-butylbenzoyl)amino]phenyl}acetate
CID 894181
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
2-(1-adamantyl)-N-(2-methylphenyl)acetamide
CID 5151658
Ethyl 2-cyclohexyl-3-[(2-methylphenyl)amino]-3-oxopropanoate
CID 572220
3-Benzyl-N-(2,5-dimethyl-phenyl)-succinamic acid
CID 3101192
N-(2-phenylphenyl)adamantane-1-carboxamide
CID 3097465
dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 657474
Methyl {4-[(diphenylacetyl)amino]phenyl}acetate
CID 1295002
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-naphthalenylamino)-, methyl ester, (1R,4aS,10aR)-
CID 71579663
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methylphenyl)carbamoyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 101279211
10-[4-[(Z)-1,2-diphenylbut-1-enyl]anilino]-10-oxodecanoic acid
CID 132496289
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 145980290

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate (CID 165437834) is methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C(=O)Nc3ccccc3C)(CC1)CC2.
What is the InChIKey of methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is MOUSNTBYFDFXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-5-3-4-6-14(13)19-15(20)17-7-10-18(11-8-17,12-9-17)16(21)22-2/h3-6H,7-12H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 165437834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).