(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one

C17H30F2N2O3 — CID 171594285

IUPAC(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one
SMILESCOC1CCN(C(=O)[C@@H](N)[C@@H](C)OCC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H30F2N2O3/c1-12(24-11-13-3-7-17(18,19)8-4-13)15(20)16(22)21-9-5-14(23-2)6-10-21/h12-15H,3-11,20H2,1-2H3/t12-,15+/m1/s1
InChIKeyHCDSUDYAVQQJGO-DOMZBBRYSA-N
MW348.43 g/mol
LogP2.18
Rot. Bonds6

About (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one

(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one (PubChem CID 171594285) has the molecular formula C17H30F2N2O3 and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one
PubChem CID171594285
Molecular FormulaC17H30F2N2O3
Molecular Weight348.43 g/mol
Exact Mass348.22
IUPAC Name(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one
SMILESCOC1CCN(C(=O)[C@@H](N)[C@@H](C)OCC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C17H30F2N2O3/c1-12(24-11-13-3-7-17(18,19)8-4-13)15(20)16(22)21-9-5-14(23-2)6-10-21/h12-15H,3-11,20H2,1-2H3/t12-,15+/m1/s1
InChIKeyHCDSUDYAVQQJGO-DOMZBBRYSA-N
XLogP2.18
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one with MolForge

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Related Compounds

1-[3-Amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 162606109
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
CID 164603899
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide
CID 164603900
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 164604108
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethoxy)piperidin-1-yl]butan-2-yl]acetamide
CID 164604109
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-oxobutan-2-yl]acetamide
CID 164604383
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-ylbutan-1-one
CID 164604473
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-morpholin-4-yl-1-oxobutan-2-yl]acetamide
CID 164604550
(2S,3R)-2-amino-N-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methoxy]butanamide
CID 164604591
N-[1-(4,4-difluoropiperidin-1-yl)-3-(oxan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide
CID 164604744
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-oxobutan-2-yl]acetamide
CID 164604815
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]acetamide;ethane
CID 164604854

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one (CID 171594285) is (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one is COC1CCN(C(=O)[C@@H](N)[C@@H](C)OCC2CCC(F)(F)CC2)CC1.
What is the InChIKey of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one?
The InChIKey is HCDSUDYAVQQJGO-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H30F2N2O3/c1-12(24-11-13-3-7-17(18,19)8-4-13)15(20)16(22)21-9-5-14(23-2)6-10-21/h12-15H,3-11,20H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one?
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one has a molecular weight of 348.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one is sourced from PubChem (CID 171594285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).