methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate

C20H27NO4 — CID 108745297

IUPACmethyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-25-20(24)17-11-6-5-10-16(17)14-21-19(23)13-7-12-18(22)15-8-3-2-4-9-15/h2-4,8-9,16-17H,5-7,10-14H2,1H3,(H,21,23)
InChIKeyYNBNFYNACIEBTP-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.14
Rot. Bonds8

About methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108745297) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID108745297
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C20H27NO4/c1-25-20(24)17-11-6-5-10-16(17)14-21-19(23)13-7-12-18(22)15-8-3-2-4-9-15/h2-4,8-9,16-17H,5-7,10-14H2,1H3,(H,21,23)
InChIKeyYNBNFYNACIEBTP-UHFFFAOYSA-N
XLogP3.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylate
CID 108783643
methyl 2-[[[4-(4-fluoroanilino)-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767543
methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767526
methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767571
N-cyclooctyl-5-oxo-5-phenylpentanamide
CID 20969095
methyl 2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108745294
methyl 2-[[(3,5-dimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 108767495
methyl 2-[(oxolane-2-carbonylamino)methyl]cyclohexane-1-carboxylate
CID 108745201
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
methyl 2-[[[2-(3-propan-2-ylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108745280
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
3-[(5-oxo-5-phenylpentanoyl)amino]propanoic acid
CID 108796142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate (CID 108745297) is methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)CCCC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is YNBNFYNACIEBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-25-20(24)17-11-6-5-10-16(17)14-21-19(23)13-7-12-18(22)15-8-3-2-4-9-15/h2-4,8-9,16-17H,5-7,10-14H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5-oxo-5-phenylpentanoyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108745297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).