1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone

C10H15F3N2O4 — CID 166975572

IUPAC1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone
SMILESNCC1O[C@H]2CCN(C(=O)C(F)(F)F)[C@H]2C(O)C1O
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)9(18)15-2-1-4-6(15)8(17)7(16)5(3-14)19-4/h4-8,16-17H,1-3,14H2/t4-,5?,6+,7?,8?/m0/s1
InChIKeyQMPHEERVNFFYGU-GRONODGRSA-N
MW284.23 g/mol
LogP-1.40
Rot. Bonds1

About 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone

1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 166975572) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone
PubChem CID166975572
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone
SMILESNCC1O[C@H]2CCN(C(=O)C(F)(F)F)[C@H]2C(O)C1O
InChIInChI=1S/C10H15F3N2O4/c11-10(12,13)9(18)15-2-1-4-6(15)8(17)7(16)5(3-14)19-4/h4-8,16-17H,1-3,14H2/t4-,5?,6+,7?,8?/m0/s1
InChIKeyQMPHEERVNFFYGU-GRONODGRSA-N
XLogP-1.40
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone
CID 14804183
2,2,2-trifluoro-1-[(2R)-2-methylazetidin-1-yl]ethanone
CID 171796784
(3R,4R,5R)-6-(aminomethyl)-3-piperidin-1-yloxane-2,4,5-triol
CID 174154670
(2R)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
CID 45080923
1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 54595642
1-[(1S,2R,6S,7R,9R)-7-(aminomethyl)-4,4,11-trimethyl-3,5,8,10-tetraoxa-13-azatricyclo[7.4.0.02,6]tridecan-13-yl]-2,2,2-trifluoroethanone
CID 167524404
1-[2-(2-aminoacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 115006809
(2S,3R,4S,5S,6R)-2-(aminomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 13472020
(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 129100417
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 95013458
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 114038039
3-cyclobutyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 167732428

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone (CID 166975572) is 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone is NCC1O[C@H]2CCN(C(=O)C(F)(F)F)[C@H]2C(O)C1O.
What is the InChIKey of 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is QMPHEERVNFFYGU-GRONODGRSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c11-10(12,13)9(18)15-2-1-4-6(15)8(17)7(16)5(3-14)19-4/h4-8,16-17H,1-3,14H2/t4-,5?,6+,7?,8?/m0/s1.
What are the key properties of 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone?
1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 284.23 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-5-(aminomethyl)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 166975572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).