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

C17H25ClN2O3 — CID 120810524

IUPAC1-[(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
SMILESCc1cccc(OCCC(=O)N2CCO[C@H]3CNC[C@H]32)c1C.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-12-4-3-5-15(13(12)2)21-8-6-17(20)19-7-9-22-16-11-18-10-14(16)19;/h3-5,14,16,18H,6-11H2,1-2H3;1H/t14-,16+;/m1./s1
InChIKeyGHTFKDUQJDCKJW-XMZRARIVSA-N
MW340.85 g/mol
LogP1.69
Rot. Bonds4

About 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-3-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride (PubChem CID 120810524) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 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-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
PubChem CID120810524
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name1-[(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
SMILESCc1cccc(OCCC(=O)N2CCO[C@H]3CNC[C@H]32)c1C.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-12-4-3-5-15(13(12)2)21-8-6-17(20)19-7-9-22-16-11-18-10-14(16)19;/h3-5,14,16,18H,6-11H2,1-2H3;1H/t14-,16+;/m1./s1
InChIKeyGHTFKDUQJDCKJW-XMZRARIVSA-N
XLogP1.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 51.69
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-(2,3-dimethylphenoxy)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-fluorophenoxy)propan-1-one;hydrochloride
CID 120810532
3-(2,3-dimethylphenoxy)-1-(1,2-oxazolidin-2-yl)propan-1-one
CID 113375704
(2R)-4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 94371112
4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 49418283
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
4-[3-(2,3-dimethylphenoxy)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 86983544
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-aminoethanone;hydrochloride
CID 130757963
3-(2,3-dimethylphenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880399
3-(2,3-dimethylphenoxy)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454143
(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 55595949

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-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride (CID 120810524) is 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.
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-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride is Cc1cccc(OCCC(=O)N2CCO[C@H]3CNC[C@H]32)c1C.Cl.
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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is GHTFKDUQJDCKJW-XMZRARIVSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-12-4-3-5-15(13(12)2)21-8-6-17(20)19-7-9-22-16-11-18-10-14(16)19;/h3-5,14,16,18H,6-11H2,1-2H3;1H/t14-,16+;/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-(2,3-dimethylphenoxy)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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 1.69, 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-(2,3-dimethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120810524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).