methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

C23H21F4N3O8 — CID 91377581

IUPACmethyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@@H]2C(c3oc(=O)oc3C)N(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)C[C@H]12
InChIInChI=1S/C23H21F4N3O8/c1-8-18(38-23(34)36-8)17-14-11(15(14)21(32)35-2)7-30(17)16-12(24)3-9(4-13(16)25)29-6-10(37-22(29)33)5-28-20(31)19(26)27/h3-4,10-11,14-15,17,19H,5-7H2,1-2H3,(H,28,31)/t10-,11-,14+,15?,17?/m0/s1
InChIKeyRLQBJQGVOZCQSP-WEXIBKNQSA-N
MW543.43 g/mol
LogP2.12
Rot. Bonds7

About methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 91377581) has the molecular formula C23H21F4N3O8 and a molecular weight of 543.43 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID91377581
Molecular FormulaC23H21F4N3O8
Molecular Weight543.43 g/mol
Exact Mass543.13
IUPAC Namemethyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@@H]2C(c3oc(=O)oc3C)N(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)C[C@H]12
InChIInChI=1S/C23H21F4N3O8/c1-8-18(38-23(34)36-8)17-14-11(15(14)21(32)35-2)7-30(17)16-12(24)3-9(4-13(16)25)29-6-10(37-22(29)33)5-28-20(31)19(26)27/h3-4,10-11,14-15,17,19H,5-7H2,1-2H3,(H,28,31)/t10-,11-,14+,15?,17?/m0/s1
InChIKeyRLQBJQGVOZCQSP-WEXIBKNQSA-N
XLogP2.12
TPSA131.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

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
N-[[(5S)-3-[4-(1,3-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 143551944
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287
N-[[3-[3,5-difluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 76699270
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
[(5S)-3-[3,5-difluoro-4-(3-methoxyiminoazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 87806508
N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 90243676
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
tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 71133108
methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate
CID 89217914
5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-(4-methylpiperazin-1-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 76699342

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 91377581) is methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@@H]2C(c3oc(=O)oc3C)N(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)C[C@H]12.
What is the InChIKey of methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is RLQBJQGVOZCQSP-WEXIBKNQSA-N. The full InChI is InChI=1S/C23H21F4N3O8/c1-8-18(38-23(34)36-8)17-14-11(15(14)21(32)35-2)7-30(17)16-12(24)3-9(4-13(16)25)29-6-10(37-22(29)33)5-28-20(31)19(26)27/h3-4,10-11,14-15,17,19H,5-7H2,1-2H3,(H,28,31)/t10-,11-,14+,15?,17?/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 543.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 91377581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).