[(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H29F3N2O5 — CID 155827309

IUPAC[(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2CC2CCC2)O1)N1CCOCC1
InChIInChI=1S/C17H28N2O3.C2HF3O2/c20-17(18-8-10-21-11-9-18)16-5-4-14-15(22-16)6-7-19(14)12-13-2-1-3-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyKORJUTOOJLINPW-IFKKJYDISA-N
MW422.44 g/mol
LogP1.90
Rot. Bonds3

About [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827309) has the molecular formula C19H29F3N2O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155827309
Molecular FormulaC19H29F3N2O5
Molecular Weight422.44 g/mol
Exact Mass422.20
IUPAC Name[(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2CC2CCC2)O1)N1CCOCC1
InChIInChI=1S/C17H28N2O3.C2HF3O2/c20-17(18-8-10-21-11-9-18)16-5-4-14-15(22-16)6-7-19(14)12-13-2-1-3-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyKORJUTOOJLINPW-IFKKJYDISA-N
XLogP1.90
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aR,5R,7aR)-1-cyclopentyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021778
[(3aR,5R,7aR)-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155845771
[(3aR,5R,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838753
[(3aR,5R,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97380248
[(3aS,5S,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124787834
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380196
[(3aS,5S,7aS)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124786607
[(3aR,5S,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823884
5-(morpholine-4-carbonyl)oxolane-2-carboxylic acid
CID 102687423
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022412
(3aR,7aS)-1-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155841420
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827309) is [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CC[C@@H]2[C@@H](CCN2CC2CCC2)O1)N1CCOCC1.
What is the InChIKey of [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KORJUTOOJLINPW-IFKKJYDISA-N. The full InChI is InChI=1S/C17H28N2O3.C2HF3O2/c20-17(18-8-10-21-11-9-18)16-5-4-14-15(22-16)6-7-19(14)12-13-2-1-3-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1-(cyclobutylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).