(3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine

C13H24N4O2 — CID 172524008

IUPAC(3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine
SMILESN[C@@H]1CN[C@@H](C2=NOCC(CN3CCCCC3)O2)C1
InChIInChI=1S/C13H24N4O2/c14-10-6-12(15-7-10)13-16-18-9-11(19-13)8-17-4-2-1-3-5-17/h10-12,15H,1-9,14H2/t10-,11?,12+/m0/s1
InChIKeyVOSYEXZQTKBNHT-ASKATJPDSA-N
MW268.36 g/mol
LogP-0.11
Rot. Bonds3

About (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine

(3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine (PubChem CID 172524008) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine
PubChem CID172524008
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name(3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine
SMILESN[C@@H]1CN[C@@H](C2=NOCC(CN3CCCCC3)O2)C1
InChIInChI=1S/C13H24N4O2/c14-10-6-12(15-7-10)13-16-18-9-11(19-13)8-17-4-2-1-3-5-17/h10-12,15H,1-9,14H2/t10-,11?,12+/m0/s1
InChIKeyVOSYEXZQTKBNHT-ASKATJPDSA-N
XLogP-0.11
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine (CID 172524008) is (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine is N[C@@H]1CN[C@@H](C2=NOCC(CN3CCCCC3)O2)C1.
What is the InChIKey of (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine?
The InChIKey is VOSYEXZQTKBNHT-ASKATJPDSA-N. The full InChI is InChI=1S/C13H24N4O2/c14-10-6-12(15-7-10)13-16-18-9-11(19-13)8-17-4-2-1-3-5-17/h10-12,15H,1-9,14H2/t10-,11?,12+/m0/s1.
What are the key properties of (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine?
(3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine has a molecular weight of 268.36 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 172524008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).