methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate

C20H29NO4 — CID 54486368

IUPACmethyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2ccc(OC)cc2C)CCCCCCC1
InChIInChI=1S/C20H29NO4/c1-15-13-17(24-2)10-9-16(15)14-18(22)21-20(19(23)25-3)11-7-5-4-6-8-12-20/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,21,22)
InChIKeyXSPHRRFGBBQILO-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.32
Rot. Bonds5

About methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate

methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate (PubChem CID 54486368) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
PubChem CID54486368
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Namemethyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2ccc(OC)cc2C)CCCCCCC1
InChIInChI=1S/C20H29NO4/c1-15-13-17(24-2)10-9-16(15)14-18(22)21-20(19(23)25-3)11-7-5-4-6-8-12-20/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,21,22)
InChIKeyXSPHRRFGBBQILO-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-methoxy-2-methylphenyl)propanoylamino]cyclohexane-1-carboxylate
CID 22111960
methyl 4-[[2-(2,4-dimethylphenyl)acetyl]amino]-1-methylpiperidine-4-carboxylate
CID 54374261
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 11012978
methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
CID 112814367
N-(3-hydroxy-1-phenylcyclobutyl)-2-(4-methoxy-2-methylphenyl)acetamide
CID 146140199
2-(2-bromo-5-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 110008417
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
methyl 2-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]-2-methylpropanoate
CID 70239669
methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245
1-[[2-(4-bromo-2-methylphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530997
methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
CID 22327431
1-[[2-(4-methoxyphenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538622

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate (CID 54486368) is methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate is COC(=O)C1(NC(=O)Cc2ccc(OC)cc2C)CCCCCCC1.
What is the InChIKey of methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate?
The InChIKey is XSPHRRFGBBQILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15-13-17(24-2)10-9-16(15)14-18(22)21-20(19(23)25-3)11-7-5-4-6-8-12-20/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate?
methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate is sourced from PubChem (CID 54486368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).