(3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine

C13H25NS2 — CID 134203233

IUPAC(3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine
SMILESCC(C)C[C@@H]1CCN(C2CCC2)C[C@@H]1SS
InChIInChI=1S/C13H25NS2/c1-10(2)8-11-6-7-14(9-13(11)16-15)12-4-3-5-12/h10-13,15H,3-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyJIGSJAHXLRDVOZ-AAEUAGOBSA-N
MW259.48 g/mol
LogP3.85
Rot. Bonds4

About (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine

(3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine (PubChem CID 134203233) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name(3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine
PubChem CID134203233
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC Name(3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine
SMILESCC(C)C[C@@H]1CCN(C2CCC2)C[C@@H]1SS
InChIInChI=1S/C13H25NS2/c1-10(2)8-11-6-7-14(9-13(11)16-15)12-4-3-5-12/h10-13,15H,3-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyJIGSJAHXLRDVOZ-AAEUAGOBSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-cyclobutyl-4-propan-2-ylpiperidine-3-thiol
CID 134203220
[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479211
1-cyclohexyl-3-(2-methylpropyl)piperazine
CID 64924419
bis((3S,4R)-1-cyclobutyl-4-ethyl-3-propan-2-ylpiperidine);bis((3R,4R)-1-cyclobutyl-4-ethyl-3-propan-2-ylpiperidine);bis((3S,4R)-1-cyclobutyl-4-(3-methylbutyl)-3-propan-2-ylpiperidine);bis((3R,4R)-1-cyclobutyl-4-(3-methylbutyl)-3-propan-2-ylpiperidine);bis((3S,4R)-1-cyclobutyl-3-propan-2-yl-4-propylpiperidine);bis((3R,4R)-1-cyclobutyl-3-propan-2-yl-4-propylpiperidine)
CID 158296640
1-[(3R,4R)-1-cyclopropyl-4-ethylpiperidin-3-yl]ethanethiol
CID 134203262
1-cyclobutyl-4-(hydroxymethyl)piperidin-3-ol
CID 126987363
(3S)-1-cyclobutyl-3-methyl-4-propan-2-ylpiperidine
CID 134195627
3-[3-(2-methylpropyl)cyclohexyl]-3,9-diazabicyclo[4.2.1]nonane
CID 107429445
3-ethyl-1-azabicyclo[5.2.0]nonane
CID 89423692
(3S)-1-cyclobutyl-3-methylpiperidine;2-methylpropane
CID 145118485
(3R)-1-cyclobutyl-4-[(2R)-1-[3-[(3R,4S)-4-[2-[3-[(3R)-3-(disulfanyl)-4-phenylpiperidin-1-yl]cyclobutyl]propan-2-yl]-3-propan-2-ylpiperidin-1-yl]cyclobutyl]propan-2-yl]piperidine-3-thiol
CID 134203211
3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid
CID 107430477

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine?
The IUPAC name of (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine (CID 134203233) is (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine.
What is the SMILES notation for (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine?
The canonical SMILES for (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine is CC(C)C[C@@H]1CCN(C2CCC2)C[C@@H]1SS.
What is the InChIKey of (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine?
The InChIKey is JIGSJAHXLRDVOZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H25NS2/c1-10(2)8-11-6-7-14(9-13(11)16-15)12-4-3-5-12/h10-13,15H,3-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine?
(3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine has a molecular weight of 259.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclobutyl-3-(disulfanyl)-4-(2-methylpropyl)piperidine is sourced from PubChem (CID 134203233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).