1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine

C13H25N3O — CID 67523868

IUPAC1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine
SMILESNC1CCN(C[C@@H]2CCN3CCOC[C@H]23)CC1
InChIInChI=1S/C13H25N3O/c14-12-2-4-15(5-3-12)9-11-1-6-16-7-8-17-10-13(11)16/h11-13H,1-10,14H2/t11-,13+/m0/s1
InChIKeyBCLNZIRFQMAYAA-WCQYABFASA-N
MW239.36 g/mol
LogP0.13
Rot. Bonds2

About 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine

1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine (PubChem CID 67523868) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine
PubChem CID67523868
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine
SMILESNC1CCN(C[C@@H]2CCN3CCOC[C@H]23)CC1
InChIInChI=1S/C13H25N3O/c14-12-2-4-15(5-3-12)9-11-1-6-16-7-8-17-10-13(11)16/h11-13H,1-10,14H2/t11-,13+/m0/s1
InChIKeyBCLNZIRFQMAYAA-WCQYABFASA-N
XLogP0.13
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine (CID 67523868) is 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine is NC1CCN(C[C@@H]2CCN3CCOC[C@H]23)CC1.
What is the InChIKey of 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine?
The InChIKey is BCLNZIRFQMAYAA-WCQYABFASA-N. The full InChI is InChI=1S/C13H25N3O/c14-12-2-4-15(5-3-12)9-11-1-6-16-7-8-17-10-13(11)16/h11-13H,1-10,14H2/t11-,13+/m0/s1.
What are the key properties of 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine?
1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine has a molecular weight of 239.36 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 67523868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).