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

C15H28N2O2 — CID 155506897

IUPAC(3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCC(C)[C@H]1CN2C[C@@H](NC3CCOCC3)C[C@H]2CO1
InChIInChI=1S/C15H28N2O2/c1-11(2)15-9-17-8-13(7-14(17)10-19-15)16-12-3-5-18-6-4-12/h11-16H,3-10H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyYDLVDCIVYBAGFJ-SOUVJXGZSA-N
MW268.40 g/mol
LogP1.25
Rot. Bonds3

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

(3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (PubChem CID 155506897) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.

Molecular Properties

Compound Name(3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
PubChem CID155506897
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
SMILESCC(C)[C@H]1CN2C[C@@H](NC3CCOCC3)C[C@H]2CO1
InChIInChI=1S/C15H28N2O2/c1-11(2)15-9-17-8-13(7-14(17)10-19-15)16-12-3-5-18-6-4-12/h11-16H,3-10H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyYDLVDCIVYBAGFJ-SOUVJXGZSA-N
XLogP1.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The IUPAC name of (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine (CID 155506897) is (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine.
What is the SMILES notation for (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The canonical SMILES for (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is CC(C)[C@H]1CN2C[C@@H](NC3CCOCC3)C[C@H]2CO1.
What is the InChIKey of (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
The InChIKey is YDLVDCIVYBAGFJ-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-11(2)15-9-17-8-13(7-14(17)10-19-15)16-12-3-5-18-6-4-12/h11-16H,3-10H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine?
(3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine has a molecular weight of 268.40 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-N-(oxan-4-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine is sourced from PubChem (CID 155506897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).