1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride

C15H20ClFN2O3 — CID 120810532

IUPAC1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccccc1F)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C15H19FN2O3.ClH/c16-11-3-1-2-4-13(11)20-7-5-15(19)18-6-8-21-14-10-17-9-12(14)18;/h1-4,12,14,17H,5-10H2;1H/t12-,14+;/m1./s1
InChIKeyBRKWYPKHYPZTHC-OJMBIDBESA-N
MW330.79 g/mol
LogP1.22
Rot. Bonds4

About 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride (PubChem CID 120810532) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
PubChem CID120810532
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
SMILESCl.O=C(CCOc1ccccc1F)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C15H19FN2O3.ClH/c16-11-3-1-2-4-13(11)20-7-5-15(19)18-6-8-21-14-10-17-9-12(14)18;/h1-4,12,14,17H,5-10H2;1H/t12-,14+;/m1./s1
InChIKeyBRKWYPKHYPZTHC-OJMBIDBESA-N
XLogP1.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 120810524
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120810504
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 120810484
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-aminoethanone;hydrochloride
CID 130757963
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119631870
(2S)-4-[4-(2-fluorophenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125120396
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120810489
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97377550
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
3-(2-fluorophenoxy)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108325
2-(2-fluorophenoxy)-1-(2-phenyl-1,3-oxazolidin-3-yl)ethanone
CID 110740351

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride (CID 120810532) is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride is Cl.O=C(CCOc1ccccc1F)N1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
The InChIKey is BRKWYPKHYPZTHC-OJMBIDBESA-N. The full InChI is InChI=1S/C15H19FN2O3.ClH/c16-11-3-1-2-4-13(11)20-7-5-15(19)18-6-8-21-14-10-17-9-12(14)18;/h1-4,12,14,17H,5-10H2;1H/t12-,14+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride?
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride has a molecular weight of 330.79 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120810532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).