(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one

C17H29F3N2O4 — CID 171593711

IUPAC(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCOCC1)[C@H](N)C(=O)N1CCC[C@H](COC(F)(F)F)C1
InChIInChI=1S/C17H29F3N2O4/c1-12(25-10-13-4-7-24-8-5-13)15(21)16(23)22-6-2-3-14(9-22)11-26-17(18,19)20/h12-15H,2-11,21H2,1H3/t12-,14+,15+/m1/s1
InChIKeyQALCWMUEIRLSCE-SNPRPXQTSA-N
MW382.42 g/mol
LogP1.92
Rot. Bonds7

About (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one

(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 171593711) has the molecular formula C17H29F3N2O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID171593711
Molecular FormulaC17H29F3N2O4
Molecular Weight382.42 g/mol
Exact Mass382.21
IUPAC Name(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC1CCOCC1)[C@H](N)C(=O)N1CCC[C@H](COC(F)(F)F)C1
InChIInChI=1S/C17H29F3N2O4/c1-12(25-10-13-4-7-24-8-5-13)15(21)16(23)22-6-2-3-14(9-22)11-26-17(18,19)20/h12-15H,2-11,21H2,1H3/t12-,14+,15+/m1/s1
InChIKeyQALCWMUEIRLSCE-SNPRPXQTSA-N
XLogP1.92
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
CID 175981419
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]-2-methylpropanamide
CID 171593725
N-[(3S)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]acetamide
CID 171593978
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792917
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810688
(2S,3R)-2-amino-3-[(1R)-1-cyclohexylethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]butan-1-one
CID 171593995
2-amino-1-[3-(ethoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793368
2-amino-1-[3-(2-methylpropyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120795292
benzyl N-[(3R)-1-[(2S,3R)-2-amino-3-(cyclohexylmethoxy)butanoyl]piperidin-3-yl]carbamate
CID 171593752
(2S,3R)-2-amino-3-[(4,4-difluorocyclohexyl)methoxy]-1-(4-methoxypiperidin-1-yl)butan-1-one
CID 171594285
(2R)-2-amino-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 119875808
3-(oxan-4-ylmethoxy)butan-2-amine
CID 62382238

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one (CID 171593711) is (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one is C[C@@H](OCC1CCOCC1)[C@H](N)C(=O)N1CCC[C@H](COC(F)(F)F)C1.
What is the InChIKey of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is QALCWMUEIRLSCE-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H29F3N2O4/c1-12(25-10-13-4-7-24-8-5-13)15(21)16(23)22-6-2-3-14(9-22)11-26-17(18,19)20/h12-15H,2-11,21H2,1H3/t12-,14+,15+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 382.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 171593711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).