methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate

C11H19F2NO2 — CID 58350204

IUPACmethyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate
SMILESCOC(=O)[C@@H](N)CC(F)(F)C1CCCCC1
InChIInChI=1S/C11H19F2NO2/c1-16-10(15)9(14)7-11(12,13)8-5-3-2-4-6-8/h8-9H,2-7,14H2,1H3/t9-/m0/s1
InChIKeyHBPPDMVFYVQKOI-VIFPVBQESA-N
MW235.27 g/mol
LogP2.09
Rot. Bonds4

About methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate

methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate (PubChem CID 58350204) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate
PubChem CID58350204
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Namemethyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate
SMILESCOC(=O)[C@@H](N)CC(F)(F)C1CCCCC1
InChIInChI=1S/C11H19F2NO2/c1-16-10(15)9(14)7-11(12,13)8-5-3-2-4-6-8/h8-9H,2-7,14H2,1H3/t9-/m0/s1
InChIKeyHBPPDMVFYVQKOI-VIFPVBQESA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate?
The IUPAC name of methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate (CID 58350204) is methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate?
The canonical SMILES for methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate is COC(=O)[C@@H](N)CC(F)(F)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate?
The InChIKey is HBPPDMVFYVQKOI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-16-10(15)9(14)7-11(12,13)8-5-3-2-4-6-8/h8-9H,2-7,14H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate?
methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate has a molecular weight of 235.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate is sourced from PubChem (CID 58350204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).