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

C21H27FN4O6 — CID 10138790

IUPAC1,3-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
SMILES[H]/N=C(\OC(CO)CO)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C21H27FN4O6/c1-11(29)24-5-13-6-26(21(30)32-13)12-2-3-18(17(22)4-12)25-7-15-16(8-25)19(15)20(23)31-14(9-27)10-28/h2-4,13-16,19,23,27-28H,5-10H2,1H3,(H,24,29)/b23-20-/t13-,15-,16+,19?/m0/s1
InChIKeyGBSSATKZIDXUAV-PZNIRXINSA-N
MW450.47 g/mol
LogP0.32
Rot. Bonds8

About 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

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 (PubChem CID 10138790) has the molecular formula C21H27FN4O6 and a molecular weight of 450.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID10138790
Molecular FormulaC21H27FN4O6
Molecular Weight450.47 g/mol
Exact Mass450.19
IUPAC Name1,3-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
SMILES[H]/N=C(\OC(CO)CO)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12
InChIInChI=1S/C21H27FN4O6/c1-11(29)24-5-13-6-26(21(30)32-13)12-2-3-18(17(22)4-12)25-7-15-16(8-25)19(15)20(23)31-14(9-27)10-28/h2-4,13-16,19,23,27-28H,5-10H2,1H3,(H,24,29)/b23-20-/t13-,15-,16+,19?/m0/s1
InChIKeyGBSSATKZIDXUAV-PZNIRXINSA-N
XLogP0.32
TPSA135.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 50.32
H-Bond Donors ≤ 54
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

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
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-[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
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OC(CO)CO)C1[C@H]2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is GBSSATKZIDXUAV-PZNIRXINSA-N. The full InChI is InChI=1S/C21H27FN4O6/c1-11(29)24-5-13-6-26(21(30)32-13)12-2-3-18(17(22)4-12)25-7-15-16(8-25)19(15)20(23)31-14(9-27)10-28/h2-4,13-16,19,23,27-28H,5-10H2,1H3,(H,24,29)/b23-20-/t13-,15-,16+,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.47 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10138790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).