(1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane

C14H27N3O3S — CID 131943321

IUPAC(1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCC1CCN(S(=O)(=O)N2C[C@@H]3CC[C@H]2CNC3)CC1
InChIInChI=1S/C14H27N3O3S/c1-20-11-12-4-6-16(7-5-12)21(18,19)17-10-13-2-3-14(17)9-15-8-13/h12-15H,2-11H2,1H3/t13-,14+/m1/s1
InChIKeyYVGMNJMYJYAWSP-KGLIPLIRSA-N
MW317.46 g/mol
LogP0.27
Rot. Bonds4

About (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 131943321) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID131943321
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCC1CCN(S(=O)(=O)N2C[C@@H]3CC[C@H]2CNC3)CC1
InChIInChI=1S/C14H27N3O3S/c1-20-11-12-4-6-16(7-5-12)21(18,19)17-10-13-2-3-14(17)9-15-8-13/h12-15H,2-11H2,1H3/t13-,14+/m1/s1
InChIKeyYVGMNJMYJYAWSP-KGLIPLIRSA-N
XLogP0.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 131943321) is (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane is COCC1CCN(S(=O)(=O)N2C[C@@H]3CC[C@H]2CNC3)CC1.
What is the InChIKey of (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is YVGMNJMYJYAWSP-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-20-11-12-4-6-16(7-5-12)21(18,19)17-10-13-2-3-14(17)9-15-8-13/h12-15H,2-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 317.46 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 131943321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).