methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate

C11H19NO3 — CID 12721446

IUPACmethyl 4-(acetamidomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(C)=O)CC1
InChIInChI=1S/C11H19NO3/c1-8(13)12-7-9-3-5-10(6-4-9)11(14)15-2/h9-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyMZSVGGZZJQZBBS-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.10
Rot. Bonds3

About methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate

methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate (PubChem CID 12721446) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(acetamidomethyl)cyclohexane-1-carboxylate
PubChem CID12721446
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 4-(acetamidomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(C)=O)CC1
InChIInChI=1S/C11H19NO3/c1-8(13)12-7-9-3-5-10(6-4-9)11(14)15-2/h9-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyMZSVGGZZJQZBBS-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Acetylamino)methyl]cyclohexanecarboxylic acid
CID 82653
8-[(Cyclohexylcarbonyl)amino]octanoic acid
CID 10149309
methyl (2S)-2-acetamido-3-cyclohexylpropanoate
CID 90680455
(1r,4r)-4-(Methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 58319709
Ethyl 3-oxo-2-azaspiro[4.5]decane-8-carboxylate
CID 59455401
Methyl 4-(piperidin-4-yl)butanoate hydrochloride
CID 66672062
(2,2-Dimethylpropanoylamino)methyl 4-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 45262289
(1R,4R)-Methyl 4-(aminomethyl)cyclohexanecarboxylate
CID 12721444
Ethyl 5-ethyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162407666
Ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408954
methyl (2S)-2-acetamido-2-cyclohexylacetate
CID 11378885
Methyl 2-acetamido-2-cyclohexylacetate
CID 58900684

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate (CID 12721446) is methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(C)=O)CC1.
What is the InChIKey of methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate?
The InChIKey is MZSVGGZZJQZBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(13)12-7-9-3-5-10(6-4-9)11(14)15-2/h9-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate?
methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetamidomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 12721446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).