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

C20H36N4O4 — CID 19071113

IUPAC4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCC(C)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C20H36N4O4/c1-16(2)23-8-5-17(6-9-23)24-15-18(28-20(24)27)14-22-12-10-21(11-13-22)7-3-4-19(25)26/h16-18H,3-15H2,1-2H3,(H,25,26)
InChIKeyIXMQKLHRDJUEAW-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.16
Rot. Bonds8

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

4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071113) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071113
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Name4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCC(C)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C20H36N4O4/c1-16(2)23-8-5-17(6-9-23)24-15-18(28-20(24)27)14-22-12-10-21(11-13-22)7-3-4-19(25)26/h16-18H,3-15H2,1-2H3,(H,25,26)
InChIKeyIXMQKLHRDJUEAW-UHFFFAOYSA-N
XLogP1.16
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071113) is 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is CC(C)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is IXMQKLHRDJUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-16(2)23-8-5-17(6-9-23)24-15-18(28-20(24)27)14-22-12-10-21(11-13-22)7-3-4-19(25)26/h16-18H,3-15H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 396.53 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).