[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid

C15H16F2N4O5 — CID 87806508

IUPAC[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESCON=C1CN(c2c(F)cc(N3C[C@H](CNC(=O)O)OC3=O)cc2F)C1
InChIInChI=1S/C15H16F2N4O5/c1-25-19-8-5-20(6-8)13-11(16)2-9(3-12(13)17)21-7-10(26-15(21)24)4-18-14(22)23/h2-3,10,18H,4-7H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyPGBUNUXPMWWMHD-JTQLQIEISA-N
MW370.31 g/mol
LogP1.38
Rot. Bonds5

About [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid

[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid (PubChem CID 87806508) has the molecular formula C15H16F2N4O5 and a molecular weight of 370.31 g/mol. Its IUPAC name is [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
PubChem CID87806508
Molecular FormulaC15H16F2N4O5
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Name[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
SMILESCON=C1CN(c2c(F)cc(N3C[C@H](CNC(=O)O)OC3=O)cc2F)C1
InChIInChI=1S/C15H16F2N4O5/c1-25-19-8-5-20(6-8)13-11(16)2-9(3-12(13)17)21-7-10(26-15(21)24)4-18-14(22)23/h2-3,10,18H,4-7H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyPGBUNUXPMWWMHD-JTQLQIEISA-N
XLogP1.38
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3,5-difluoro-4-[(7Z)-7-methoxyimino-5-azaspiro[2.4]heptan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 46182570
[(5S)-3-(1-ethyl-7-fluoro-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 162112891
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 59996387
methyl 3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 90756656
(5R)-5-(aminomethyl)-3-(1-ethyl-7-fluoro-2-oxo-3H-indol-5-yl)-1,3-oxazolidin-2-one;[(5S)-3-(1-ethyl-7-fluoro-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 162112890
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 135148499
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
O-ethyl N-[[3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate;O-ethyl N-[[(5R)-3-[3,5-difluoro-4-(4-oxoimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 161051559
O-methyl N-[[3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 21026269

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The IUPAC name of [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid (CID 87806508) is [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid.
What is the SMILES notation for [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The canonical SMILES for [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid is CON=C1CN(c2c(F)cc(N3C[C@H](CNC(=O)O)OC3=O)cc2F)C1.
What is the InChIKey of [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
The InChIKey is PGBUNUXPMWWMHD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F2N4O5/c1-25-19-8-5-20(6-8)13-11(16)2-9(3-12(13)17)21-7-10(26-15(21)24)4-18-14(22)23/h2-3,10,18H,4-7H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid?
[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid has a molecular weight of 370.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid is sourced from PubChem (CID 87806508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).