tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate

C21H27F3N2O5 — CID 71477839

IUPACtert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate
SMILESCC[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H27F3N2O5/c1-5-15(21(22,23)24)16(25-18(28)31-20(2,3)4)17(27)26-14(12-30-19(26)29)11-13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3,(H,25,28)/t14-,15-,16-/m0/s1
InChIKeyKRWYFKGJIBFZNV-JYJNAYRXSA-N
MW444.45 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate (PubChem CID 71477839) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate
PubChem CID71477839
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Nametert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate
SMILESCC[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H27F3N2O5/c1-5-15(21(22,23)24)16(25-18(28)31-20(2,3)4)17(27)26-14(12-30-19(26)29)11-13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3,(H,25,28)/t14-,15-,16-/m0/s1
InChIKeyKRWYFKGJIBFZNV-JYJNAYRXSA-N
XLogP4.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate (CID 71477839) is tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate is CC[C@@H]([C@H](NC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate?
The InChIKey is KRWYFKGJIBFZNV-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-5-15(21(22,23)24)16(25-18(28)31-20(2,3)4)17(27)26-14(12-30-19(26)29)11-13-9-7-6-8-10-13/h6-10,14-16H,5,11-12H2,1-4H3,(H,25,28)/t14-,15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate has a molecular weight of 444.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-oxo-3-(trifluoromethyl)pentan-2-yl]carbamate is sourced from PubChem (CID 71477839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).