4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid

C20H21FN4O6 — CID 71035864

IUPAC4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1)c1ccoc1
InChIInChI=1S/C20H21FN4O6/c21-16-9-14(1-2-17(16)23-4-6-24(7-5-23)19(27)28)25-11-15(31-20(25)29)10-22-18(26)13-3-8-30-12-13/h1-3,8-9,12,15H,4-7,10-11H2,(H,22,26)(H,27,28)/t15-/m0/s1
InChIKeyPDAARYYXVGVSQZ-HNNXBMFYSA-N
MW432.41 g/mol
LogP1.97
Rot. Bonds5

About 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid

4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 71035864) has the molecular formula C20H21FN4O6 and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid
PubChem CID71035864
Molecular FormulaC20H21FN4O6
Molecular Weight432.41 g/mol
Exact Mass432.14
IUPAC Name4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1)c1ccoc1
InChIInChI=1S/C20H21FN4O6/c21-16-9-14(1-2-17(16)23-4-6-24(7-5-23)19(27)28)25-11-15(31-20(25)29)10-22-18(26)13-3-8-30-12-13/h1-3,8-9,12,15H,4-7,10-11H2,(H,22,26)(H,27,28)/t15-/m0/s1
InChIKeyPDAARYYXVGVSQZ-HNNXBMFYSA-N
XLogP1.97
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid (CID 71035864) is 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid is O=C(NC[C@H]1CN(c2ccc(N3CCN(C(=O)O)CC3)c(F)c2)C(=O)O1)c1ccoc1.
What is the InChIKey of 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is PDAARYYXVGVSQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O6/c21-16-9-14(1-2-17(16)23-4-6-24(7-5-23)19(27)28)25-11-15(31-20(25)29)10-22-18(26)13-3-8-30-12-13/h1-3,8-9,12,15H,4-7,10-11H2,(H,22,26)(H,27,28)/t15-/m0/s1.
What are the key properties of 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid?
4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 432.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(5S)-5-[(furan-3-carbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71035864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).