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

C22H29FN4O6 — CID 10205084

IUPAC2-(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
SMILES[H]/N=C(\OCCOCCO)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C22H29FN4O6/c1-13(29)25-9-15-10-27(22(30)33-15)14-2-3-19(18(23)8-14)26-11-16-17(12-26)20(16)21(24)32-7-6-31-5-4-28/h2-3,8,15-17,20,24,28H,4-7,9-12H2,1H3,(H,25,29)/b24-21-/t15-,16-,17+,20?/m0/s1
InChIKeyQNDMWAVCTMKGPZ-JCXVKBRJSA-N
MW464.49 g/mol
LogP0.97
Rot. Bonds10

About 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

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 (PubChem CID 10205084) has the molecular formula C22H29FN4O6 and a molecular weight of 464.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID10205084
Molecular FormulaC22H29FN4O6
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name2-(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
SMILES[H]/N=C(\OCCOCCO)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C22H29FN4O6/c1-13(29)25-9-15-10-27(22(30)33-15)14-2-3-19(18(23)8-14)26-11-16-17(12-26)20(16)21(24)32-7-6-31-5-4-28/h2-3,8,15-17,20,24,28H,4-7,9-12H2,1H3,(H,25,29)/b24-21-/t15-,16-,17+,20?/m0/s1
InChIKeyQNDMWAVCTMKGPZ-JCXVKBRJSA-N
XLogP0.97
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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-[(1S,5R)-6-[(E)-2-methoxyethoxyiminomethyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10296600
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
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
N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10904865

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OCCOCCO)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is QNDMWAVCTMKGPZ-JCXVKBRJSA-N. The full InChI is InChI=1S/C22H29FN4O6/c1-13(29)25-9-15-10-27(22(30)33-15)14-2-3-19(18(23)8-14)26-11-16-17(12-26)20(16)21(24)32-7-6-31-5-4-28/h2-3,8,15-17,20,24,28H,4-7,9-12H2,1H3,(H,25,29)/b24-21-/t15-,16-,17+,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.49 g/mol, XLogP of 0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10205084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).