tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C21H28FN3O7 — CID 11113178

IUPACtert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H](C(=O)N1CCOC1=O)c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O7/c1-20(2,3)31-17(27)23-25(19(29)32-21(4,5)6)15(13-7-9-14(22)10-8-13)16(26)24-11-12-30-18(24)28/h7-10,15H,11-12H2,1-6H3,(H,23,27)/t15-/m0/s1
InChIKeyUXOCVZASZVJLQK-HNNXBMFYSA-N
MW453.47 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11113178) has the molecular formula C21H28FN3O7 and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11113178
Molecular FormulaC21H28FN3O7
Molecular Weight453.47 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H](C(=O)N1CCOC1=O)c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O7/c1-20(2,3)31-17(27)23-25(19(29)32-21(4,5)6)15(13-7-9-14(22)10-8-13)16(26)24-11-12-30-18(24)28/h7-10,15H,11-12H2,1-6H3,(H,23,27)/t15-/m0/s1
InChIKeyUXOCVZASZVJLQK-HNNXBMFYSA-N
XLogP3.52
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11113178) is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H](C(=O)N1CCOC1=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is UXOCVZASZVJLQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28FN3O7/c1-20(2,3)31-17(27)23-25(19(29)32-21(4,5)6)15(13-7-9-14(22)10-8-13)16(26)24-11-12-30-18(24)28/h7-10,15H,11-12H2,1-6H3,(H,23,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 453.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11113178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).