(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C18H23F3N2O5 — CID 127022430

IUPAC(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CN(CCO)C[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c1-12-3-2-4-13(7-12)8-18-14-9-17(5-6-19)10-15(14)21-11-16(18)20;3-2(4,5)1(6)7/h2-4,7,14-15,19H,5-6,8-11H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyHWUDDBKDDZFKDW-CTHHTMFSSA-N
MW404.39 g/mol
LogP1.03
Rot. Bonds4

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

(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 127022430) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is (4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-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-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID127022430
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CN(CCO)C[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O3.C2HF3O2/c1-12-3-2-4-13(7-12)8-18-14-9-17(5-6-19)10-15(14)21-11-16(18)20;3-2(4,5)1(6)7/h2-4,7,14-15,19H,5-6,8-11H2,1H3;(H,6,7)/t14-,15-;/m1./s1
InChIKeyHWUDDBKDDZFKDW-CTHHTMFSSA-N
XLogP1.03
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,7aS)-4-benzyl-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774992
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775048
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775051
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775059
(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775129
(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775277
4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid
CID 56775285
2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775363
2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775377
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402751
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508906
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508911

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-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-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 127022430) is (4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-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-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-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-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C(=O)CO[C@@H]3CN(CCO)C[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HWUDDBKDDZFKDW-CTHHTMFSSA-N. The full InChI is InChI=1S/C16H22N2O3.C2HF3O2/c1-12-3-2-4-13(7-12)8-18-14-9-17(5-6-19)10-15(14)21-11-16(18)20;3-2(4,5)1(6)7/h2-4,7,14-15,19H,5-6,8-11H2,1H3;(H,6,7)/t14-,15-;/m1./s1.
What are the key properties of (4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).