benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C20H22F3N3O6 — CID 74227457

IUPACbenzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(=O)N1C1CCN(C(=O)CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H22F3N3O6/c21-20(22,23)18(29)24-10-16(27)25-8-6-14(7-9-25)26-15(12-32-19(26)30)17(28)31-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,24,29)/t15-/m0/s1
InChIKeyJEVHMEVRLIGGDX-HNNXBMFYSA-N
MW457.41 g/mol
LogP1.22
Rot. Bonds6

About benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 74227457) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID74227457
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Namebenzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(=O)N1C1CCN(C(=O)CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C20H22F3N3O6/c21-20(22,23)18(29)24-10-16(27)25-8-6-14(7-9-25)26-15(12-32-19(26)30)17(28)31-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,24,29)/t15-/m0/s1
InChIKeyJEVHMEVRLIGGDX-HNNXBMFYSA-N
XLogP1.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 74227457) is benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(=O)N1C1CCN(C(=O)CNC(=O)C(F)(F)F)CC1.
What is the InChIKey of benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is JEVHMEVRLIGGDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F3N3O6/c21-20(22,23)18(29)24-10-16(27)25-8-6-14(7-9-25)26-15(12-32-19(26)30)17(28)31-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,24,29)/t15-/m0/s1.
What are the key properties of benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74227457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).