3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

C24H44N4O4 — CID 19071026

IUPAC3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C24H44N4O4/c1-24(2,3)28-12-7-20(8-13-28)6-4-5-10-27-19-21(32-23(27)31)18-26-16-14-25(15-17-26)11-9-22(29)30/h20-21H,4-19H2,1-3H3,(H,29,30)
InChIKeyJIRXXGWFCRISTC-UHFFFAOYSA-N
MW452.64 g/mol
LogP2.58
Rot. Bonds10

About 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071026) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID19071026
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Name3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C24H44N4O4/c1-24(2,3)28-12-7-20(8-13-28)6-4-5-10-27-19-21(32-23(27)31)18-26-16-14-25(15-17-26)11-9-22(29)30/h20-21H,4-19H2,1-3H3,(H,29,30)
InChIKeyJIRXXGWFCRISTC-UHFFFAOYSA-N
XLogP2.58
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071026) is 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is CC(C)(C)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is JIRXXGWFCRISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O4/c1-24(2,3)28-12-7-20(8-13-28)6-4-5-10-27-19-21(32-23(27)31)18-26-16-14-25(15-17-26)11-9-22(29)30/h20-21H,4-19H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 452.64 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(1-tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).