[(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate

C13H23NO3 — CID 102595121

IUPAC[(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate
SMILESCC(=O)NC[C@@](C)(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-10(15)14-9-13(3,17-11(2)16)12-7-5-4-6-8-12/h12H,4-9H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyDFVSEJFMPNFMKD-CYBMUJFWSA-N
MW241.33 g/mol
LogP2.02
Rot. Bonds4

About [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate

[(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate (PubChem CID 102595121) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate
PubChem CID102595121
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate
SMILESCC(=O)NC[C@@](C)(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-10(15)14-9-13(3,17-11(2)16)12-7-5-4-6-8-12/h12H,4-9H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyDFVSEJFMPNFMKD-CYBMUJFWSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate?
The IUPAC name of [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate (CID 102595121) is [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate is CC(=O)NC[C@@](C)(OC(C)=O)C1CCCCC1.
What is the InChIKey of [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate?
The InChIKey is DFVSEJFMPNFMKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(15)14-9-13(3,17-11(2)16)12-7-5-4-6-8-12/h12H,4-9H2,1-3H3,(H,14,15)/t13-/m1/s1.
What are the key properties of [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate?
[(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate has a molecular weight of 241.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetamido-2-cyclohexylpropan-2-yl] acetate is sourced from PubChem (CID 102595121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).