ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate

C18H33F2NO3 — CID 54514813

IUPACethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate
SMILESCCOC(=O)[C@@H](CC(C)C)C(F)(F)[C@H](O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C18H33F2NO3/c1-4-24-17(23)14(10-12(2)3)18(19,20)16(22)15(21)11-13-8-6-5-7-9-13/h12-16,22H,4-11,21H2,1-3H3/t14-,15-,16-/m1/s1
InChIKeyYLRGKXXORIKRFY-BZUAXINKSA-N
MW349.46 g/mol
LogP3.51
Rot. Bonds9

About ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate

ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate (PubChem CID 54514813) has the molecular formula C18H33F2NO3 and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Nameethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate
PubChem CID54514813
Molecular FormulaC18H33F2NO3
Molecular Weight349.46 g/mol
Exact Mass349.24
IUPAC Nameethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate
SMILESCCOC(=O)[C@@H](CC(C)C)C(F)(F)[C@H](O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C18H33F2NO3/c1-4-24-17(23)14(10-12(2)3)18(19,20)16(22)15(21)11-13-8-6-5-7-9-13/h12-16,22H,4-11,21H2,1-3H3/t14-,15-,16-/m1/s1
InChIKeyYLRGKXXORIKRFY-BZUAXINKSA-N
XLogP3.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate?
The IUPAC name of ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate (CID 54514813) is ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate.
What is the SMILES notation for ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate?
The canonical SMILES for ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate is CCOC(=O)[C@@H](CC(C)C)C(F)(F)[C@H](O)[C@H](N)CC1CCCCC1.
What is the InChIKey of ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate?
The InChIKey is YLRGKXXORIKRFY-BZUAXINKSA-N. The full InChI is InChI=1S/C18H33F2NO3/c1-4-24-17(23)14(10-12(2)3)18(19,20)16(22)15(21)11-13-8-6-5-7-9-13/h12-16,22H,4-11,21H2,1-3H3/t14-,15-,16-/m1/s1.
What are the key properties of ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate?
ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate has a molecular weight of 349.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R,5R)-5-amino-6-cyclohexyl-3,3-difluoro-4-hydroxy-2-(2-methylpropyl)hexanoate is sourced from PubChem (CID 54514813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).