tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate

C25H27F3N2O5 — CID 101414044

IUPACtert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H27F3N2O5/c1-24(2,3)35-22(32)29-20(17-12-8-5-9-13-17)19(25(26,27)28)21(31)30-18(15-34-23(30)33)14-16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3,(H,29,32)/t18-,19-,20-/m0/s1
InChIKeyDHQDFFNXUKZOIO-UFYCRDLUSA-N
MW492.49 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate

tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate (PubChem CID 101414044) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
PubChem CID101414044
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Nametert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H27F3N2O5/c1-24(2,3)35-22(32)29-20(17-12-8-5-9-13-17)19(25(26,27)28)21(31)30-18(15-34-23(30)33)14-16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3,(H,29,32)/t18-,19-,20-/m0/s1
InChIKeyDHQDFFNXUKZOIO-UFYCRDLUSA-N
XLogP5.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate (CID 101414044) is tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?
The InChIKey is DHQDFFNXUKZOIO-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-24(2,3)35-22(32)29-20(17-12-8-5-9-13-17)19(25(26,27)28)21(31)30-18(15-34-23(30)33)14-16-10-6-4-7-11-16/h4-13,18-20H,14-15H2,1-3H3,(H,29,32)/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate?
tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate has a molecular weight of 492.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate is sourced from PubChem (CID 101414044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).