tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate

C26H35FN4O6 — CID 10142665

IUPACtert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate
SMILES[H]/N=C(\OC(C)(C)C(=O)OC(C)(C)C)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C26H35FN4O6/c1-14(32)29-10-16-11-31(24(34)35-16)15-7-8-20(19(27)9-15)30-12-17-18(13-30)21(17)22(28)36-26(5,6)23(33)37-25(2,3)4/h7-9,16-18,21,28H,10-13H2,1-6H3,(H,29,32)/b28-22-/t16-,17-,18+,21?/m0/s1
InChIKeyZJDUKEYUEAYELF-UZCRFYHZSA-N
MW518.59 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate

tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate (PubChem CID 10142665) has the molecular formula C26H35FN4O6 and a molecular weight of 518.59 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate
PubChem CID10142665
Molecular FormulaC26H35FN4O6
Molecular Weight518.59 g/mol
Exact Mass518.25
IUPAC Nametert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate
SMILES[H]/N=C(\OC(C)(C)C(=O)OC(C)(C)C)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C26H35FN4O6/c1-14(32)29-10-16-11-31(24(34)35-16)15-7-8-20(19(27)9-15)30-12-17-18(13-30)21(17)22(28)36-26(5,6)23(33)37-25(2,3)4/h7-9,16-18,21,28H,10-13H2,1-6H3,(H,29,32)/b28-22-/t16-,17-,18+,21?/m0/s1
InChIKeyZJDUKEYUEAYELF-UZCRFYHZSA-N
XLogP3.08
TPSA121.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
1,3-dihydroxypropan-2-yl (1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidate
CID 10138790
2-(2-hydroxyethoxy)ethyl (1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidate
CID 10205084
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
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
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate (CID 10142665) is tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate is [H]/N=C(\OC(C)(C)C(=O)OC(C)(C)C)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12.
What is the InChIKey of tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate?
The InChIKey is ZJDUKEYUEAYELF-UZCRFYHZSA-N. The full InChI is InChI=1S/C26H35FN4O6/c1-14(32)29-10-16-11-31(24(34)35-16)15-7-8-20(19(27)9-15)30-12-17-18(13-30)21(17)22(28)36-26(5,6)23(33)37-25(2,3)4/h7-9,16-18,21,28H,10-13H2,1-6H3,(H,29,32)/b28-22-/t16-,17-,18+,21?/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate?
tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate has a molecular weight of 518.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidoyl]oxy-2-methylpropanoate is sourced from PubChem (CID 10142665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).