(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine

C16H32N4O2S — CID 68633516

IUPAC(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCS(=O)(=O)N1CCC[C@H](CNCCN2[C@@H]3CC[C@H]2CC(N)C3)C1
InChIInChI=1S/C16H32N4O2S/c1-23(21,22)19-7-2-3-13(12-19)11-18-6-8-20-15-4-5-16(20)10-14(17)9-15/h13-16,18H,2-12,17H2,1H3/t13-,14?,15-,16+/m1/s1
InChIKeyXYYBNCOHHODURR-WZYMTQMTSA-N
MW344.53 g/mol
LogP0.20
Rot. Bonds6

About (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 68633516) has the molecular formula C16H32N4O2S and a molecular weight of 344.53 g/mol. Its IUPAC name is (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID68633516
Molecular FormulaC16H32N4O2S
Molecular Weight344.53 g/mol
Exact Mass344.22
IUPAC Name(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCS(=O)(=O)N1CCC[C@H](CNCCN2[C@@H]3CC[C@H]2CC(N)C3)C1
InChIInChI=1S/C16H32N4O2S/c1-23(21,22)19-7-2-3-13(12-19)11-18-6-8-20-15-4-5-16(20)10-14(17)9-15/h13-16,18H,2-12,17H2,1H3/t13-,14?,15-,16+/m1/s1
InChIKeyXYYBNCOHHODURR-WZYMTQMTSA-N
XLogP0.20
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine (CID 68633516) is (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine is CS(=O)(=O)N1CCC[C@H](CNCCN2[C@@H]3CC[C@H]2CC(N)C3)C1.
What is the InChIKey of (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is XYYBNCOHHODURR-WZYMTQMTSA-N. The full InChI is InChI=1S/C16H32N4O2S/c1-23(21,22)19-7-2-3-13(12-19)11-18-6-8-20-15-4-5-16(20)10-14(17)9-15/h13-16,18H,2-12,17H2,1H3/t13-,14?,15-,16+/m1/s1.
What are the key properties of (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 344.53 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 68633516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).