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

C29H30F2N4O5 — CID 59853956

IUPACtert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2F)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C29H30F2N4O5/c1-16(36)33-12-19-13-35(27(38)39-19)18-7-8-20(24(30)11-18)17-6-9-21(25(31)10-17)29(32-5)22-14-34(15-23(22)29)26(37)40-28(2,3)4/h6-11,19,22-23H,12-15H2,1-4H3,(H,33,36)/t19-,22-,23+,29?/m0/s1
InChIKeyYEQXAKKGPPGROM-LIAXEHEYSA-N
MW552.58 g/mol
LogP4.70
Rot. Bonds5

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

tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 59853956) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID59853956
Molecular FormulaC29H30F2N4O5
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Nametert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2F)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C29H30F2N4O5/c1-16(36)33-12-19-13-35(27(38)39-19)18-7-8-20(24(30)11-18)17-6-9-21(25(31)10-17)29(32-5)22-14-34(15-23(22)29)26(37)40-28(2,3)4/h6-11,19,22-23H,12-15H2,1-4H3,(H,33,36)/t19-,22-,23+,29?/m0/s1
InChIKeyYEQXAKKGPPGROM-LIAXEHEYSA-N
XLogP4.70
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 68541825
N-[[3-[3-fluoro-4-(4-isocyanophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404253
N-[[(5S)-3-[4-[4-(6-cyano-3-azabicyclo[3.1.0]hexan-6-yl)-3-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68616391
tert-butyl carbamate;N-[[3-[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 145082373
N-[[3-[4-[4-(4,4-dimethoxypiperidin-1-yl)-3-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943843
tert-butyl N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]cyclopropyl]carbamate
CID 72778100
tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58748978
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
N-[[3-[3-fluoro-4-(3-fluorophenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142987396
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166
tert-butyl 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68616340
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 59853956) is tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is [C-]#[N+]C1(c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2F)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YEQXAKKGPPGROM-LIAXEHEYSA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-16(36)33-12-19-13-35(27(38)39-19)18-7-8-20(24(30)11-18)17-6-9-21(25(31)10-17)29(32-5)22-14-34(15-23(22)29)26(37)40-28(2,3)4/h6-11,19,22-23H,12-15H2,1-4H3,(H,33,36)/t19-,22-,23+,29?/m0/s1.
What are the key properties of tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 59853956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).