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

C8H16ClN3O2 — CID 130757963

IUPAC1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-aminoethanone;hydrochloride
SMILESCl.NCC(=O)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C8H15N3O2.ClH/c9-3-8(12)11-1-2-13-7-5-10-4-6(7)11;/h6-7,10H,1-5,9H2;1H/t6-,7+;/m1./s1
InChIKeyKJWJHFQPYCDOFD-HHQFNNIRSA-N
MW221.69 g/mol
LogP-1.43
Rot. Bonds1

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

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-aminoethanone;hydrochloride (PubChem CID 130757963) has the molecular formula C8H16ClN3O2 and a molecular weight of 221.69 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-aminoethanone;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-aminoethanone;hydrochloride
PubChem CID130757963
Molecular FormulaC8H16ClN3O2
Molecular Weight221.69 g/mol
Exact Mass221.09
IUPAC Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-aminoethanone;hydrochloride
SMILESCl.NCC(=O)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C8H15N3O2.ClH/c9-3-8(12)11-1-2-13-7-5-10-4-6(7)11;/h6-7,10H,1-5,9H2;1H/t6-,7+;/m1./s1
InChIKeyKJWJHFQPYCDOFD-HHQFNNIRSA-N
XLogP-1.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
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-aminoethanone;hydrochloride with MolForge

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Related Compounds

1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone
CID 126787152
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
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-[(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-(3,4-dimethoxyphenyl)ethanone
CID 120810489
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-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 120810459
[(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
4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 131137093
(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130608443
4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
CID 130670957

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-aminoethanone;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-aminoethanone;hydrochloride (CID 130757963) is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-aminoethanone;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-aminoethanone;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-aminoethanone;hydrochloride is Cl.NCC(=O)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-aminoethanone;hydrochloride?
The InChIKey is KJWJHFQPYCDOFD-HHQFNNIRSA-N. The full InChI is InChI=1S/C8H15N3O2.ClH/c9-3-8(12)11-1-2-13-7-5-10-4-6(7)11;/h6-7,10H,1-5,9H2;1H/t6-,7+;/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-aminoethanone;hydrochloride?
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-aminoethanone;hydrochloride has a molecular weight of 221.69 g/mol, XLogP of -1.43, 1 rotatable bonds, 2 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-aminoethanone;hydrochloride is sourced from PubChem (CID 130757963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).