(3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one

C15H30N2O — CID 16721114

IUPAC(3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one
SMILESCC(C)C[C@@H]1N[C@H](CC(C)C)C(=O)N[C@@H]1C(C)C
InChIInChI=1S/C15H30N2O/c1-9(2)7-12-14(11(5)6)17-15(18)13(16-12)8-10(3)4/h9-14,16H,7-8H2,1-6H3,(H,17,18)/t12-,13+,14+/m0/s1
InChIKeyGHNFQFAWPOCNIL-BFHYXJOUSA-N
MW254.42 g/mol
LogP2.56
Rot. Bonds5

About (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one

(3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one (PubChem CID 16721114) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one
PubChem CID16721114
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name(3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one
SMILESCC(C)C[C@@H]1N[C@H](CC(C)C)C(=O)N[C@@H]1C(C)C
InChIInChI=1S/C15H30N2O/c1-9(2)7-12-14(11(5)6)17-15(18)13(16-12)8-10(3)4/h9-14,16H,7-8H2,1-6H3,(H,17,18)/t12-,13+,14+/m0/s1
InChIKeyGHNFQFAWPOCNIL-BFHYXJOUSA-N
XLogP2.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one?
The IUPAC name of (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one (CID 16721114) is (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one is CC(C)C[C@@H]1N[C@H](CC(C)C)C(=O)N[C@@H]1C(C)C.
What is the InChIKey of (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one?
The InChIKey is GHNFQFAWPOCNIL-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H30N2O/c1-9(2)7-12-14(11(5)6)17-15(18)13(16-12)8-10(3)4/h9-14,16H,7-8H2,1-6H3,(H,17,18)/t12-,13+,14+/m0/s1.
What are the key properties of (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one?
(3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one has a molecular weight of 254.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-3,5-bis(2-methylpropyl)-6-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 16721114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).