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

C14H21F3N2O5 — CID 167524404

IUPAC1-[(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
SMILESCC1CN(C(=O)C(F)(F)F)[C@@H]2[C@H](O1)O[C@H](CN)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H21F3N2O5/c1-6-5-19(12(20)14(15,16)17)8-10-9(23-13(2,3)24-10)7(4-18)22-11(8)21-6/h6-11H,4-5,18H2,1-3H3/t6?,7-,8+,9+,10-,11-/m1/s1
InChIKeyWBFLJBBAOAGLQG-VICZIMABSA-N
MW354.33 g/mol
LogP0.37
Rot. Bonds1

About 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

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 (PubChem CID 167524404) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID167524404
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Name1-[(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
SMILESCC1CN(C(=O)C(F)(F)F)[C@@H]2[C@H](O1)O[C@H](CN)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H21F3N2O5/c1-6-5-19(12(20)14(15,16)17)8-10-9(23-13(2,3)24-10)7(4-18)22-11(8)21-6/h6-11H,4-5,18H2,1-3H3/t6?,7-,8+,9+,10-,11-/m1/s1
InChIKeyWBFLJBBAOAGLQG-VICZIMABSA-N
XLogP0.37
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanamine
CID 7057290
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
(3aS,4R,7S,7aR)-7-amino-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 174154793
3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone
CID 101251521
[(5R)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 46208385
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 88884433
CID 101115473
CID 101115473
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 12687187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(C(=O)C(F)(F)F)[C@@H]2[C@H](O1)O[C@H](CN)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of 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?
The InChIKey is WBFLJBBAOAGLQG-VICZIMABSA-N. The full InChI is InChI=1S/C14H21F3N2O5/c1-6-5-19(12(20)14(15,16)17)8-10-9(23-13(2,3)24-10)7(4-18)22-11(8)21-6/h6-11H,4-5,18H2,1-3H3/t6?,7-,8+,9+,10-,11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 354.33 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167524404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).