(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C17H21F3N2O5 — CID 155856725

IUPAC(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(C)o3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O3.C2HF3O2/c1-3-6-17-13-8-16(7-12-5-4-11(2)20-12)9-14(13)19-10-15(17)18;3-2(4,5)1(6)7/h3-5,13-14H,1,6-10H2,2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyOQIPKNQNVYXRGG-DTPOWOMPSA-N
MW390.36 g/mol
LogP1.82
Rot. Bonds4

About (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155856725) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID155856725
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(C)o3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O3.C2HF3O2/c1-3-6-17-13-8-16(7-12-5-4-11(2)20-12)9-14(13)19-10-15(17)18;3-2(4,5)1(6)7/h3-5,13-14H,1,6-10H2,2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyOQIPKNQNVYXRGG-DTPOWOMPSA-N
XLogP1.82
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aR)-4-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155824593
(2R,3aR,6aR)-N-methyl-5-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155861363
2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 155852639
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023734
(1R,5S,6S)-3-[(5-methylfuran-2-yl)methyl]-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155851330
(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131683016
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
N-[(3aR,7R,7aS)-2-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127023124
9-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471398
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
(3aR,7aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686082

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 155856725) is (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(C)o3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OQIPKNQNVYXRGG-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H20N2O3.C2HF3O2/c1-3-6-17-13-8-16(7-12-5-4-11(2)20-12)9-14(13)19-10-15(17)18;3-2(4,5)1(6)7/h3-5,13-14H,1,6-10H2,2H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).