(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione

C20H37N3O2 — CID 45281037

IUPAC(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCCC(CC)CN1CCC(CN2C(=O)C(=O)NC[C@@H]2[C@@H](C)CC)CC1
InChIInChI=1S/C20H37N3O2/c1-5-15(4)18-12-21-19(24)20(25)23(18)14-17-8-10-22(11-9-17)13-16(6-2)7-3/h15-18H,5-14H2,1-4H3,(H,21,24)/t15-,18+/m0/s1
InChIKeyBCWKZZRLCCSXSP-MAUKXSAKSA-N
MW351.54 g/mol
LogP2.51
Rot. Bonds8

About (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione

(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione (PubChem CID 45281037) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
PubChem CID45281037
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESCCC(CC)CN1CCC(CN2C(=O)C(=O)NC[C@@H]2[C@@H](C)CC)CC1
InChIInChI=1S/C20H37N3O2/c1-5-15(4)18-12-21-19(24)20(25)23(18)14-17-8-10-22(11-9-17)13-16(6-2)7-3/h15-18H,5-14H2,1-4H3,(H,21,24)/t15-,18+/m0/s1
InChIKeyBCWKZZRLCCSXSP-MAUKXSAKSA-N
XLogP2.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione (CID 45281037) is (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione is CCC(CC)CN1CCC(CN2C(=O)C(=O)NC[C@@H]2[C@@H](C)CC)CC1.
What is the InChIKey of (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
The InChIKey is BCWKZZRLCCSXSP-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-5-15(4)18-12-21-19(24)20(25)23(18)14-17-8-10-22(11-9-17)13-16(6-2)7-3/h15-18H,5-14H2,1-4H3,(H,21,24)/t15-,18+/m0/s1.
What are the key properties of (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione?
(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione has a molecular weight of 351.54 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 45281037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).