(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one

C19H31F3N2O4 — CID 175981419

IUPAC(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@@H](N)C(=O)N1CCC[C@H](COC(F)(F)F)C1
InChIInChI=1S/C19H31F3N2O4/c1-13(26-11-18-6-4-15(5-7-18)27-12-18)16(23)17(25)24-8-2-3-14(9-24)10-28-19(20,21)22/h13-16H,2-12,23H2,1H3/t13-,14+,15?,16-,18?/m1/s1
InChIKeySZCRLJMIFBZIMQ-MYCCOQIQSA-N
MW408.46 g/mol
LogP2.45
Rot. Bonds7

About (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one

(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 175981419) has the molecular formula C19H31F3N2O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
PubChem CID175981419
Molecular FormulaC19H31F3N2O4
Molecular Weight408.46 g/mol
Exact Mass408.22
IUPAC Name(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
SMILESC[C@@H](OCC12CCC(CC1)OC2)[C@@H](N)C(=O)N1CCC[C@H](COC(F)(F)F)C1
InChIInChI=1S/C19H31F3N2O4/c1-13(26-11-18-6-4-15(5-7-18)27-12-18)16(23)17(25)24-8-2-3-14(9-24)10-28-19(20,21)22/h13-16H,2-12,23H2,1H3/t13-,14+,15?,16-,18?/m1/s1
InChIKeySZCRLJMIFBZIMQ-MYCCOQIQSA-N
XLogP2.45
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

(2S,3R)-2-amino-3-(oxan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one
CID 171593711
N-[1-[3-(difluoromethoxymethyl)piperidin-1-yl]-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]acetamide;ethane
CID 164604464
tert-butyl 7-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 170758850
methyl 4-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]-2-hydroxybenzoate
CID 170758942
methyl 5-[1-[(2S,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxylate
CID 170759176
(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
CID 164604348
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[3-(trifluoromethoxymethyl)piperidin-1-yl]butan-2-yl]-2-methylpropanamide
CID 171593725
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
N-[1-(6-azaspiro[2.5]octan-6-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
CID 171593689
(2S)-2-[(1R)-1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
CID 175981275
2-[1-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]aziridine-1-carboxylic acid
CID 175981292

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (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) is (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one is C[C@@H](OCC12CCC(CC1)OC2)[C@@H](N)C(=O)N1CCC[C@H](COC(F)(F)F)C1.
What is the InChIKey of (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is SZCRLJMIFBZIMQ-MYCCOQIQSA-N. The full InChI is InChI=1S/C19H31F3N2O4/c1-13(26-11-18-6-4-15(5-7-18)27-12-18)16(23)17(25)24-8-2-3-14(9-24)10-28-19(20,21)22/h13-16H,2-12,23H2,1H3/t13-,14+,15?,16-,18?/m1/s1.
What are the key properties of (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one?
(2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 408.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-[(3S)-3-(trifluoromethoxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 175981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).