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

C19H19F4N3O5 — CID 90756656

IUPACmethyl 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
SMILESCOC(=O)C1C2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CC21
InChIInChI=1S/C19H19F4N3O5/c1-30-18(28)14-10-6-25(7-11(10)14)15-12(20)2-8(3-13(15)21)26-5-9(31-19(26)29)4-24-17(27)16(22)23/h2-3,9-11,14,16H,4-7H2,1H3,(H,24,27)/t9-,10?,11?,14?/m0/s1
InChIKeyBJTROSHBLGQBFZ-ICYBPSJXSA-N
MW445.37 g/mol
LogP1.53
Rot. Bonds6

About 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

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 (PubChem CID 90756656) has the molecular formula C19H19F4N3O5 and a molecular weight of 445.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90756656
Molecular FormulaC19H19F4N3O5
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC Namemethyl 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
SMILESCOC(=O)C1C2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CC21
InChIInChI=1S/C19H19F4N3O5/c1-30-18(28)14-10-6-25(7-11(10)14)15-12(20)2-8(3-13(15)21)26-5-9(31-19(26)29)4-24-17(27)16(22)23/h2-3,9-11,14,16H,4-7H2,1H3,(H,24,27)/t9-,10?,11?,14?/m0/s1
InChIKeyBJTROSHBLGQBFZ-ICYBPSJXSA-N
XLogP1.53
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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-[[(5S)-3-[3,5-difluoro-4-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 87961951
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 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
tert-butyl 3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771010
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CC21.
What is the InChIKey of 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?
The InChIKey is BJTROSHBLGQBFZ-ICYBPSJXSA-N. The full InChI is InChI=1S/C19H19F4N3O5/c1-30-18(28)14-10-6-25(7-11(10)14)15-12(20)2-8(3-13(15)21)26-5-9(31-19(26)29)4-24-17(27)16(22)23/h2-3,9-11,14,16H,4-7H2,1H3,(H,24,27)/t9-,10?,11?,14?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90756656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).