tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate

C28H42FN3O6Si — CID 70283483

IUPACtert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3=C(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H42FN3O6Si/c1-17(33)30-13-19-15-32(26(35)37-19)18-10-11-20(22(29)12-18)21-14-31-23(16-36-39(8,9)28(5,6)7)24(21)25(34)38-27(2,3)4/h10-12,19,23,31H,13-16H2,1-9H3,(H,30,33)/t19-,23+/m0/s1
InChIKeyHDRTZXYQBIPHBT-WMZHIEFXSA-N
MW563.74 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate

tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate (PubChem CID 70283483) has the molecular formula C28H42FN3O6Si and a molecular weight of 563.74 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate
PubChem CID70283483
Molecular FormulaC28H42FN3O6Si
Molecular Weight563.74 g/mol
Exact Mass563.28
IUPAC Nametert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3=C(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H42FN3O6Si/c1-17(33)30-13-19-15-32(26(35)37-19)18-10-11-20(22(29)12-18)21-14-31-23(16-36-39(8,9)28(5,6)7)24(21)25(34)38-27(2,3)4/h10-12,19,23,31H,13-16H2,1-9H3,(H,30,33)/t19-,23+/m0/s1
InChIKeyHDRTZXYQBIPHBT-WMZHIEFXSA-N
XLogP4.38
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[[(5R)-3-[4-[4-[(5S)-5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10345940
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 139995298
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
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
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-[[(5R)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-5-(methanesulfonamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10392453
3-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoic acid
CID 10370215
N-[[(5S)-3-[4-[4-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59749465
N-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1H-imidazole-5-carboxamide
CID 10099172
N-[[3-[4-[2-(1-aminocyclopropyl)pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 72957971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate (CID 70283483) is tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate is CC(=O)NC[C@H]1CN(c2ccc(C3=C(C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC3)c(F)c2)C(=O)O1.
What is the InChIKey of tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate?
The InChIKey is HDRTZXYQBIPHBT-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H42FN3O6Si/c1-17(33)30-13-19-15-32(26(35)37-19)18-10-11-20(22(29)12-18)21-14-31-23(16-36-39(8,9)28(5,6)7)24(21)25(34)38-27(2,3)4/h10-12,19,23,31H,13-16H2,1-9H3,(H,30,33)/t19-,23+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate?
tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate has a molecular weight of 563.74 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70283483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).