1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine

C13H27N3O2S — CID 171565498

IUPAC1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine
SMILESCC(C)CN1CCN(C2CCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C13H27N3O2S/c1-12(2)10-14-6-8-15(9-7-14)13-4-5-16(11-13)19(3,17)18/h12-13H,4-11H2,1-3H3
InChIKeyVCGINZQFBCKHNA-UHFFFAOYSA-N
MW289.44 g/mol
LogP0.29
Rot. Bonds4

About 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine

1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine (PubChem CID 171565498) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine
PubChem CID171565498
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine
SMILESCC(C)CN1CCN(C2CCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C13H27N3O2S/c1-12(2)10-14-6-8-15(9-7-14)13-4-5-16(11-13)19(3,17)18/h12-13H,4-11H2,1-3H3
InChIKeyVCGINZQFBCKHNA-UHFFFAOYSA-N
XLogP0.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyrrolidin-3-yl]piperazine
CID 155459870
1-[(3R)-1-(3-methylbutan-2-yl)pyrrolidin-3-yl]-4-(2-methylpropyl)piperazine
CID 170062286
1-(1-ethylazetidin-3-yl)-4-(2-methylpropyl)piperazine
CID 156885108
2-methylsulfonyl-8-propan-2-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 142444574
[3-[4-(2-methylpropyl)piperazin-1-yl]cyclohexyl]methanamine
CID 165456465
1-[1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553988
(2S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 103934754
1-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-4-(3-propan-2-ylcyclobutyl)piperazine
CID 171598401
1-(2-methylpropyl)-4-[4-(2-methylpropyl)piperidin-1-yl]piperidine
CID 177321679
1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79612100
1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 79586240
1-methyl-4-(2-methylpropyl)piperazine
CID 20562082

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine?
The IUPAC name of 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine (CID 171565498) is 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine.
What is the SMILES notation for 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine?
The canonical SMILES for 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine is CC(C)CN1CCN(C2CCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine?
The InChIKey is VCGINZQFBCKHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-12(2)10-14-6-8-15(9-7-14)13-4-5-16(11-13)19(3,17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine?
1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine has a molecular weight of 289.44 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(1-methylsulfonylpyrrolidin-3-yl)piperazine is sourced from PubChem (CID 171565498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).