(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine

C12H25NO3S — CID 124617691

IUPAC(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine
SMILESCOCCCCS(=O)(=O)N1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C12H25NO3S/c1-11-7-6-8-13(12(11)2)17(14,15)10-5-4-9-16-3/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyDNJBJTJLFYLMSN-NWDGAFQWSA-N
MW263.40 g/mol
LogP1.86
Rot. Bonds6

About (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine

(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine (PubChem CID 124617691) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine.

Molecular Properties

Compound Name(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine
PubChem CID124617691
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine
SMILESCOCCCCS(=O)(=O)N1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C12H25NO3S/c1-11-7-6-8-13(12(11)2)17(14,15)10-5-4-9-16-3/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyDNJBJTJLFYLMSN-NWDGAFQWSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethylsulfonyl)-2,3-dimethylpiperidine
CID 83085659
1-(chloromethylsulfonyl)-2,3-dimethylpiperidine
CID 63666234
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
1-[1-(3-methoxypropylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991078
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
2-[1-(3-methoxypropylsulfonyl)piperidin-2-yl]cyclopentan-1-ol
CID 79545684
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
2-(2,3-dimethylpyrrolidin-1-yl)sulfonylethanamine
CID 130964385
1-[1-(3-methoxypropylsulfonyl)azepan-2-yl]propan-2-one
CID 79553608
tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate
CID 81004501
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
2-(chloromethyl)-1-(2-methoxyethylsulfonyl)piperidine
CID 63396955

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine?
The IUPAC name of (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine (CID 124617691) is (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine.
What is the SMILES notation for (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine?
The canonical SMILES for (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine is COCCCCS(=O)(=O)N1CCC[C@H](C)[C@H]1C.
What is the InChIKey of (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine?
The InChIKey is DNJBJTJLFYLMSN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11-7-6-8-13(12(11)2)17(14,15)10-5-4-9-16-3/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine?
(2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine has a molecular weight of 263.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-methoxybutylsulfonyl)-2,3-dimethylpiperidine is sourced from PubChem (CID 124617691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).