[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate

C23H35N3O4 — CID 56676410

IUPAC[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H35N3O4/c1-2-3-4-5-9-12-22(27)29-18-21-20(24-23(28)30-21)17-25-13-15-26(16-14-25)19-10-7-6-8-11-19/h6-8,10-11,20-21H,2-5,9,12-18H2,1H3,(H,24,28)/t20-,21-/m1/s1
InChIKeyIGTSHKAQNKJVRR-NHCUHLMSSA-N
MW417.55 g/mol
LogP3.19
Rot. Bonds11

About [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate

[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate (PubChem CID 56676410) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate.

Molecular Properties

Compound Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate
PubChem CID56676410
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H35N3O4/c1-2-3-4-5-9-12-22(27)29-18-21-20(24-23(28)30-21)17-25-13-15-26(16-14-25)19-10-7-6-8-11-19/h6-8,10-11,20-21H,2-5,9,12-18H2,1H3,(H,24,28)/t20-,21-/m1/s1
InChIKeyIGTSHKAQNKJVRR-NHCUHLMSSA-N
XLogP3.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.19
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 [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate?
The IUPAC name of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate (CID 56676410) is [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate.
What is the SMILES notation for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate?
The canonical SMILES for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate?
The InChIKey is IGTSHKAQNKJVRR-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-2-3-4-5-9-12-22(27)29-18-21-20(24-23(28)30-21)17-25-13-15-26(16-14-25)19-10-7-6-8-11-19/h6-8,10-11,20-21H,2-5,9,12-18H2,1H3,(H,24,28)/t20-,21-/m1/s1.
What are the key properties of [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate?
[(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate has a molecular weight of 417.55 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2-oxo-4-[(4-phenylpiperazin-1-yl)methyl]-1,3-oxazolidin-5-yl]methyl octanoate is sourced from PubChem (CID 56676410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).