methyl (2S)-2-acetamido-3-cyclohexylpropanoate

C12H21NO3 — CID 90680455

IUPACmethyl (2S)-2-acetamido-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(C)=O
InChIInChI=1S/C12H21NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyIWAZFGFJBQWWPF-NSHDSACASA-N
MW227.30 g/mol
LogP1.63
Rot. Bonds4

About methyl (2S)-2-acetamido-3-cyclohexylpropanoate

methyl (2S)-2-acetamido-3-cyclohexylpropanoate (PubChem CID 90680455) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-cyclohexylpropanoate
PubChem CID90680455
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2S)-2-acetamido-3-cyclohexylpropanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(C)=O
InChIInChI=1S/C12H21NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyIWAZFGFJBQWWPF-NSHDSACASA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.63
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-3-cyclohexylpropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-cyclohexylpropanoate (CID 90680455) is methyl (2S)-2-acetamido-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-cyclohexylpropanoate is COC(=O)[C@H](CC1CCCCC1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-cyclohexylpropanoate?
The InChIKey is IWAZFGFJBQWWPF-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h10-11H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-cyclohexylpropanoate?
methyl (2S)-2-acetamido-3-cyclohexylpropanoate has a molecular weight of 227.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-cyclohexylpropanoate is sourced from PubChem (CID 90680455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).