[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium

C17H32N3O2+ — CID 6941297

IUPAC[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C)C1
InChIInChI=1S/C17H31N3O2/c1-12(2)15(18)17(22)19-9-10-20(13(3)11-19)16(21)14-7-5-4-6-8-14/h12-15H,4-11,18H2,1-3H3/p+1/t13-,15-/m1/s1
InChIKeyMIWSDHMUYVCKHF-UKRRQHHQSA-O
MW310.46 g/mol
LogP0.89
Rot. Bonds3

About [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium

[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium (PubChem CID 6941297) has the molecular formula C17H32N3O2+ and a molecular weight of 310.46 g/mol. Its IUPAC name is [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
PubChem CID6941297
Molecular FormulaC17H32N3O2+
Molecular Weight310.46 g/mol
Exact Mass310.25
IUPAC Name[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium
SMILESCC(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C)C1
InChIInChI=1S/C17H31N3O2/c1-12(2)15(18)17(22)19-9-10-20(13(3)11-19)16(21)14-7-5-4-6-8-14/h12-15H,4-11,18H2,1-3H3/p+1/t13-,15-/m1/s1
InChIKeyMIWSDHMUYVCKHF-UKRRQHHQSA-O
XLogP0.89
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium (CID 6941297) is [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium is CC(C)[C@@H]([NH3+])C(=O)N1CCN(C(=O)C2CCCCC2)[C@H](C)C1.
What is the InChIKey of [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?
The InChIKey is MIWSDHMUYVCKHF-UKRRQHHQSA-O. The full InChI is InChI=1S/C17H31N3O2/c1-12(2)15(18)17(22)19-9-10-20(13(3)11-19)16(21)14-7-5-4-6-8-14/h12-15H,4-11,18H2,1-3H3/p+1/t13-,15-/m1/s1.
What are the key properties of [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium?
[(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium has a molecular weight of 310.46 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3R)-4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 6941297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).