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

C14H17Cl3N2O3 — CID 120810484

IUPAC1-[(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
SMILESCl.O=C(COc1ccc(Cl)cc1Cl)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C14H16Cl2N2O3.ClH/c15-9-1-2-12(10(16)5-9)21-8-14(19)18-3-4-20-13-7-17-6-11(13)18;/h1-2,5,11,13,17H,3-4,6-8H2;1H/t11-,13+;/m1./s1
InChIKeyYVQRGCXJPKTKMJ-YLAFAASESA-N
MW367.66 g/mol
LogP1.99
Rot. Bonds3

About 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

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 (PubChem CID 120810484) has the molecular formula C14H17Cl3N2O3 and a molecular weight of 367.66 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]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(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
PubChem CID120810484
Molecular FormulaC14H17Cl3N2O3
Molecular Weight367.66 g/mol
Exact Mass366.03
IUPAC Name1-[(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
SMILESCl.O=C(COc1ccc(Cl)cc1Cl)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C14H16Cl2N2O3.ClH/c15-9-1-2-12(10(16)5-9)21-8-14(19)18-3-4-20-13-7-17-6-11(13)18;/h1-2,5,11,13,17H,3-4,6-8H2;1H/t11-,13+;/m1./s1
InChIKeyYVQRGCXJPKTKMJ-YLAFAASESA-N
XLogP1.99
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.66
LogP ≤ 51.99
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]-2-(2,4-dichlorophenoxy)ethanone;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]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120810504
2-(2,4-dichlorophenoxy)-1-(2-methyl-1,3-oxazolidin-3-yl)ethanone
CID 110740156
2-(2,5-dichlorophenoxy)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)ethanone
CID 110308290
2-(2,4-dichlorophenoxy)-1-(3-methylmorpholin-4-yl)ethanone
CID 75765846
2-(2,4-dichlorophenoxy)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone
CID 110739797
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
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 172897287
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
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-[(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
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715

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]-2-(2,4-dichlorophenoxy)ethanone;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]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride (CID 120810484) is 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.
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]-2-(2,4-dichlorophenoxy)ethanone;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]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride is Cl.O=C(COc1ccc(Cl)cc1Cl)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]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride?
The InChIKey is YVQRGCXJPKTKMJ-YLAFAASESA-N. The full InChI is InChI=1S/C14H16Cl2N2O3.ClH/c15-9-1-2-12(10(16)5-9)21-8-14(19)18-3-4-20-13-7-17-6-11(13)18;/h1-2,5,11,13,17H,3-4,6-8H2;1H/t11-,13+;/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]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride?
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 has a molecular weight of 367.66 g/mol, XLogP of 1.99, 3 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]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120810484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).