4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

C11H21ClN2O — CID 130670957

IUPAC4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCC1CC(N2CCOC3CNCC32)C1.Cl
InChIInChI=1S/C11H20N2O.ClH/c1-8-4-9(5-8)13-2-3-14-11-7-12-6-10(11)13;/h8-12H,2-7H2,1H3;1H
InChIKeyXWDNQXDUENTPNC-UHFFFAOYSA-N
MW232.75 g/mol
LogP0.88
Rot. Bonds1

About 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 130670957) has the molecular formula C11H21ClN2O and a molecular weight of 232.75 g/mol. Its IUPAC name is 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID130670957
Molecular FormulaC11H21ClN2O
Molecular Weight232.75 g/mol
Exact Mass232.13
IUPAC Name4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESCC1CC(N2CCOC3CNCC32)C1.Cl
InChIInChI=1S/C11H20N2O.ClH/c1-8-4-9(5-8)13-2-3-14-11-7-12-6-10(11)13;/h8-12H,2-7H2,1H3;1H
InChIKeyXWDNQXDUENTPNC-UHFFFAOYSA-N
XLogP0.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 130670957) is 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is CC1CC(N2CCOC3CNCC32)C1.Cl.
What is the InChIKey of 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is XWDNQXDUENTPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O.ClH/c1-8-4-9(5-8)13-2-3-14-11-7-12-6-10(11)13;/h8-12H,2-7H2,1H3;1H.
What are the key properties of 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 232.75 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylcyclobutyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 130670957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).