[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate

C18H24F2N4O5 — CID 91282647

IUPAC[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(=O)CN)CC3)c(F)c2)CO1
InChIInChI=1S/C18H24F2N4O5/c1-27-18(26)28-10-13-9-24(11-29-13)12-6-14(19)17(15(20)7-12)23-4-2-22(3-5-23)16(25)8-21/h6-7,13H,2-5,8-11,21H2,1H3
InChIKeyJRTHFMCYKQPFIM-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.52
Rot. Bonds5

About [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate

[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate (PubChem CID 91282647) has the molecular formula C18H24F2N4O5 and a molecular weight of 414.41 g/mol. Its IUPAC name is [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate
PubChem CID91282647
Molecular FormulaC18H24F2N4O5
Molecular Weight414.41 g/mol
Exact Mass414.17
IUPAC Name[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate
SMILESCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(=O)CN)CC3)c(F)c2)CO1
InChIInChI=1S/C18H24F2N4O5/c1-27-18(26)28-10-13-9-24(11-29-13)12-6-14(19)17(15(20)7-12)23-4-2-22(3-5-23)16(25)8-21/h6-7,13H,2-5,8-11,21H2,1H3
InChIKeyJRTHFMCYKQPFIM-UHFFFAOYSA-N
XLogP0.52
TPSA97.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 143999526
[(5S)-3-[3,5-difluoro-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1,3-oxazolidin-5-yl]methanamine
CID 146310143
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-[(2-hydroxyacetyl)amino]acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459616
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
methane;O-methyl N-[[(5S)-3-[4-[1-(2-aminoacetyl)-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 158038050
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
N-[[3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanethioamide
CID 18619390
2-amino-1-[4-[2-fluoro-4-(4-methyl-2-methylideneimidazolidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 145238001
tert-butyl 2-[4-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]-2-fluoroanilino]acetate
CID 141032236
methyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999626

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate?
The IUPAC name of [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate (CID 91282647) is [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate.
What is the SMILES notation for [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate?
The canonical SMILES for [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate is COC(=O)OCC1CN(c2cc(F)c(N3CCN(C(=O)CN)CC3)c(F)c2)CO1.
What is the InChIKey of [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate?
The InChIKey is JRTHFMCYKQPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O5/c1-27-18(26)28-10-13-9-24(11-29-13)12-6-14(19)17(15(20)7-12)23-4-2-22(3-5-23)16(25)8-21/h6-7,13H,2-5,8-11,21H2,1H3.
What are the key properties of [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate?
[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate has a molecular weight of 414.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate is sourced from PubChem (CID 91282647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).