methyl (2S)-2-acetamido-2-cyclohexylacetate

C11H19NO3 — CID 11378885

IUPACmethyl (2S)-2-acetamido-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(C)=O)C1CCCCC1
InChIInChI=1S/C11H19NO3/c1-8(13)12-10(11(14)15-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3,(H,12,13)/t10-/m0/s1
InChIKeyBTBQLTUGNCCDHR-JTQLQIEISA-N
MW213.28 g/mol
LogP1.24
Rot. Bonds3

About methyl (2S)-2-acetamido-2-cyclohexylacetate

methyl (2S)-2-acetamido-2-cyclohexylacetate (PubChem CID 11378885) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-2-cyclohexylacetate
PubChem CID11378885
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl (2S)-2-acetamido-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(C)=O)C1CCCCC1
InChIInChI=1S/C11H19NO3/c1-8(13)12-10(11(14)15-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3,(H,12,13)/t10-/m0/s1
InChIKeyBTBQLTUGNCCDHR-JTQLQIEISA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-2-cyclohexylacetate?
The IUPAC name of methyl (2S)-2-acetamido-2-cyclohexylacetate (CID 11378885) is methyl (2S)-2-acetamido-2-cyclohexylacetate.
What is the SMILES notation for methyl (2S)-2-acetamido-2-cyclohexylacetate?
The canonical SMILES for methyl (2S)-2-acetamido-2-cyclohexylacetate is COC(=O)[C@@H](NC(C)=O)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-acetamido-2-cyclohexylacetate?
The InChIKey is BTBQLTUGNCCDHR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(13)12-10(11(14)15-2)9-6-4-3-5-7-9/h9-10H,3-7H2,1-2H3,(H,12,13)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-2-cyclohexylacetate?
methyl (2S)-2-acetamido-2-cyclohexylacetate has a molecular weight of 213.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-2-cyclohexylacetate is sourced from PubChem (CID 11378885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).