tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate

C28H32F3NO6 — CID 144615099

IUPACtert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC(OCc1ccccc1)C(F)(F)F)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H32F3NO6/c1-27(2,3)38-24(33)16-21(15-23(28(29,30)31)36-17-20-12-8-5-9-13-20)25(34)32-22(18-37-26(32)35)14-19-10-6-4-7-11-19/h4-13,21-23H,14-18H2,1-3H3/t21-,22+,23?/m0/s1
InChIKeyDBGNZIHWCMRVPU-ZVTBYLAHSA-N
MW535.56 g/mol
LogP5.46
Rot. Bonds10

About tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate

tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate (PubChem CID 144615099) has the molecular formula C28H32F3NO6 and a molecular weight of 535.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
PubChem CID144615099
Molecular FormulaC28H32F3NO6
Molecular Weight535.56 g/mol
Exact Mass535.22
IUPAC Nametert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC(OCc1ccccc1)C(F)(F)F)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H32F3NO6/c1-27(2,3)38-24(33)16-21(15-23(28(29,30)31)36-17-20-12-8-5-9-13-20)25(34)32-22(18-37-26(32)35)14-19-10-6-4-7-11-19/h4-13,21-23H,14-18H2,1-3H3/t21-,22+,23?/m0/s1
InChIKeyDBGNZIHWCMRVPU-ZVTBYLAHSA-N
XLogP5.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate (CID 144615099) is tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@H](CC(OCc1ccccc1)C(F)(F)F)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
The InChIKey is DBGNZIHWCMRVPU-ZVTBYLAHSA-N. The full InChI is InChI=1S/C28H32F3NO6/c1-27(2,3)38-24(33)16-21(15-23(28(29,30)31)36-17-20-12-8-5-9-13-20)25(34)32-22(18-37-26(32)35)14-19-10-6-4-7-11-19/h4-13,21-23H,14-18H2,1-3H3/t21-,22+,23?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate has a molecular weight of 535.56 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate is sourced from PubChem (CID 144615099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).