1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine

C16H31N3O3S — CID 95322985

IUPAC1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine
SMILESCN1CCCC[C@@H]1CN1CCN(S(=O)(=O)C[C@@H]2CCOC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-17-6-3-2-4-16(17)12-18-7-9-19(10-8-18)23(20,21)14-15-5-11-22-13-15/h15-16H,2-14H2,1H3/t15-,16-/m1/s1
InChIKeySJUAEIOLFBXSRM-HZPDHXFCSA-N
MW345.51 g/mol
LogP0.45
Rot. Bonds5

About 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine

1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine (PubChem CID 95322985) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine
PubChem CID95322985
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine
SMILESCN1CCCC[C@@H]1CN1CCN(S(=O)(=O)C[C@@H]2CCOC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-17-6-3-2-4-16(17)12-18-7-9-19(10-8-18)23(20,21)14-15-5-11-22-13-15/h15-16H,2-14H2,1H3/t15-,16-/m1/s1
InChIKeySJUAEIOLFBXSRM-HZPDHXFCSA-N
XLogP0.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine?
The IUPAC name of 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine (CID 95322985) is 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine.
What is the SMILES notation for 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine?
The canonical SMILES for 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine is CN1CCCC[C@@H]1CN1CCN(S(=O)(=O)C[C@@H]2CCOC2)CC1.
What is the InChIKey of 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine?
The InChIKey is SJUAEIOLFBXSRM-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-17-6-3-2-4-16(17)12-18-7-9-19(10-8-18)23(20,21)14-15-5-11-22-13-15/h15-16H,2-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine?
1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine has a molecular weight of 345.51 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine is sourced from PubChem (CID 95322985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).