(6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione

C18H28N2O3 — CID 22770767

IUPAC(6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
SMILESCC(O)[C@@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O3/c1-11(21)15-10-19-16(22)17(23)20(15)3-2-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15,21H,2-10H2,1H3,(H,19,22)/t11?,12?,13?,14?,15-,18?/m0/s1
InChIKeyWGCPBGJLHPGXFM-DXQMLTRVSA-N
MW320.43 g/mol
LogP1.30
Rot. Bonds4

About (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione

(6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione (PubChem CID 22770767) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
PubChem CID22770767
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
SMILESCC(O)[C@@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2O3/c1-11(21)15-10-19-16(22)17(23)20(15)3-2-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15,21H,2-10H2,1H3,(H,19,22)/t11?,12?,13?,14?,15-,18?/m0/s1
InChIKeyWGCPBGJLHPGXFM-DXQMLTRVSA-N
XLogP1.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
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)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The IUPAC name of (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione (CID 22770767) is (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione.
What is the SMILES notation for (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The canonical SMILES for (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione is CC(O)[C@@H]1CNC(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The InChIKey is WGCPBGJLHPGXFM-DXQMLTRVSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11(21)15-10-19-16(22)17(23)20(15)3-2-18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15,21H,2-10H2,1H3,(H,19,22)/t11?,12?,13?,14?,15-,18?/m0/s1.
What are the key properties of (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
(6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione has a molecular weight of 320.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-(1-adamantyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione is sourced from PubChem (CID 22770767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).