3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

C21H38N4O4 — CID 19071077

IUPAC3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)N1CCC(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H38N4O4/c1-17(2)24-8-3-18(4-9-24)5-10-25-16-19(29-21(25)28)15-23-13-11-22(12-14-23)7-6-20(26)27/h17-19H,3-16H2,1-2H3,(H,26,27)
InChIKeySHWLFTVSQXWRNM-UHFFFAOYSA-N
MW410.56 g/mol
LogP1.41
Rot. Bonds9

About 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071077) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID19071077
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Name3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)N1CCC(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H38N4O4/c1-17(2)24-8-3-18(4-9-24)5-10-25-16-19(29-21(25)28)15-23-13-11-22(12-14-23)7-6-20(26)27/h17-19H,3-16H2,1-2H3,(H,26,27)
InChIKeySHWLFTVSQXWRNM-UHFFFAOYSA-N
XLogP1.41
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071077) is 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is CC(C)N1CCC(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is SHWLFTVSQXWRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4/c1-17(2)24-8-3-18(4-9-24)5-10-25-16-19(29-21(25)28)15-23-13-11-22(12-14-23)7-6-20(26)27/h17-19H,3-16H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 410.56 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).