4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H27NO4 — CID 115440948

IUPAC4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)CC2CCCCO2)(C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-12-5-7-16(8-6-12,15(19)20)11-17-14(18)10-13-4-2-3-9-21-13/h12-13H,2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyYFZJXPMUKGEBJK-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.34
Rot. Bonds5

About 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115440948) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115440948
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)CC2CCCCO2)(C(=O)O)CC1
InChIInChI=1S/C16H27NO4/c1-12-5-7-16(8-6-12,15(19)20)11-17-14(18)10-13-4-2-3-9-21-13/h12-13H,2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyYFZJXPMUKGEBJK-UHFFFAOYSA-N
XLogP2.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(3-cyclopentylpropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440979
1-[[2-(oxan-2-yl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158596
1-[[3-(ethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442654
4-methyl-1-[[(2-methyloxolane-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440844
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
N-[[1-(aminomethyl)cyclopentyl]methyl]-2-(oxolan-2-yl)acetamide
CID 113295133
1-[[3-(dimethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441031
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-(oxolan-2-yl)acetamide
CID 113359953
1-[(3-ethoxypropanoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310360
1-[(1,4-dioxane-2-carbonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441028
N-[(2-methylpyrrolidin-2-yl)methyl]-2-(oxolan-2-yl)acetamide
CID 114761731

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115440948) is 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)CC2CCCCO2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YFZJXPMUKGEBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-12-5-7-16(8-6-12,15(19)20)11-17-14(18)10-13-4-2-3-9-21-13/h12-13H,2-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115440948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).