[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate

C21H27F2N3O6 — CID 69000575

IUPAC[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate
SMILESCOCC1(OC(C)=O)CCN(c2c(F)cc(N3C[C@@H](C(N)C(C)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C21H27F2N3O6/c1-12(27)18(24)17-10-26(20(29)31-17)14-8-15(22)19(16(23)9-14)25-6-4-21(5-7-25,11-30-3)32-13(2)28/h8-9,17-18H,4-7,10-11,24H2,1-3H3/t17-,18?/m0/s1
InChIKeyMADAFDQDHCELQJ-ZENAZSQFSA-N
MW455.46 g/mol
LogP1.75
Rot. Bonds7

About [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate

[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate (PubChem CID 69000575) has the molecular formula C21H27F2N3O6 and a molecular weight of 455.46 g/mol. Its IUPAC name is [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate
PubChem CID69000575
Molecular FormulaC21H27F2N3O6
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC Name[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate
SMILESCOCC1(OC(C)=O)CCN(c2c(F)cc(N3C[C@@H](C(N)C(C)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C21H27F2N3O6/c1-12(27)18(24)17-10-26(20(29)31-17)14-8-15(22)19(16(23)9-14)25-6-4-21(5-7-25,11-30-3)32-13(2)28/h8-9,17-18H,4-7,10-11,24H2,1-3H3/t17-,18?/m0/s1
InChIKeyMADAFDQDHCELQJ-ZENAZSQFSA-N
XLogP1.75
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 51.75
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

5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467
N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide
CID 23652682
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
[3-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925763
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 175116474
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
7-[3-[[4-[(5R)-5-[(1S)-1-amino-2-oxopropyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 69122475
7-[4-[[4-[5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 69121904
3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11625257
[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
N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
CID 146310104

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate?
The IUPAC name of [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate (CID 69000575) is [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate.
What is the SMILES notation for [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate?
The canonical SMILES for [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate is COCC1(OC(C)=O)CCN(c2c(F)cc(N3C[C@@H](C(N)C(C)=O)OC3=O)cc2F)CC1.
What is the InChIKey of [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate?
The InChIKey is MADAFDQDHCELQJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H27F2N3O6/c1-12(27)18(24)17-10-26(20(29)31-17)14-8-15(22)19(16(23)9-14)25-6-4-21(5-7-25,11-30-3)32-13(2)28/h8-9,17-18H,4-7,10-11,24H2,1-3H3/t17-,18?/m0/s1.
What are the key properties of [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate?
[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate has a molecular weight of 455.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate is sourced from PubChem (CID 69000575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).