2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C19H29F3N2O5 — CID 127022221

IUPAC2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O3.C2HF3O2/c20-17(19-5-1-2-6-22-19)7-14-11-21-12-15-9-18(10-16(14)15)8-13-3-4-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyLWHOQGNIMVUUQJ-IFKKJYDISA-N
MW422.44 g/mol
LogP2.17
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022221) has the molecular formula C19H29F3N2O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID127022221
Molecular FormulaC19H29F3N2O5
Molecular Weight422.44 g/mol
Exact Mass422.20
IUPAC Name2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2O3.C2HF3O2/c20-17(19-5-1-2-6-22-19)7-14-11-21-12-15-9-18(10-16(14)15)8-13-3-4-13;3-2(4,5)1(6)7/h13-16H,1-12H2;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyLWHOQGNIMVUUQJ-IFKKJYDISA-N
XLogP2.17
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 127022221) is 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LWHOQGNIMVUUQJ-IFKKJYDISA-N. The full InChI is InChI=1S/C17H28N2O3.C2HF3O2/c20-17(19-5-1-2-6-22-19)7-14-11-21-12-15-9-18(10-16(14)15)8-13-3-4-13;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 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).