methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate

C19H22N2O5 — CID 108767526

IUPACmethyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O5/c1-26-19(25)13-7-3-2-6-12(13)10-20-16(22)11-21-17(23)14-8-4-5-9-15(14)18(21)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,22)
InChIKeyJGCKWCSWMLCHAT-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.38
Rot. Bonds5

About methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108767526) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID108767526
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namemethyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O5/c1-26-19(25)13-7-3-2-6-12(13)10-20-16(22)11-21-17(23)14-8-4-5-9-15(14)18(21)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,22)
InChIKeyJGCKWCSWMLCHAT-UHFFFAOYSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate
CID 108745297
methyl 2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylate
CID 108783643
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
N-[2-(cycloheptylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119620644
methyl 2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108745294
N-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110407587
methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101433212
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
methyl 2-[[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767543
trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755781
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate (CID 108767526) is methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is JGCKWCSWMLCHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-26-19(25)13-7-3-2-6-12(13)10-20-16(22)11-21-17(23)14-8-4-5-9-15(14)18(21)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,22).
What are the key properties of methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108767526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).