tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate

C27H33F6N3O3 — CID 87067022

IUPACtert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1N
InChIInChI=1S/C27H33F6N3O3/c1-17-15-36(23(37)39-24(3,4)5)18(2)14-35(17)22-12-11-20(13-21(22)34)25(26(28,29)30,27(31,32)33)38-16-19-9-7-6-8-10-19/h6-13,17-18H,14-16,34H2,1-5H3/t17-,18+/m1/s1
InChIKeyYPGBCZOLLGWNEC-MSOLQXFVSA-N
MW561.57 g/mol
LogP6.64
Rot. Bonds5

About tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 87067022) has the molecular formula C27H33F6N3O3 and a molecular weight of 561.57 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID87067022
Molecular FormulaC27H33F6N3O3
Molecular Weight561.57 g/mol
Exact Mass561.24
IUPAC Nametert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1N
InChIInChI=1S/C27H33F6N3O3/c1-17-15-36(23(37)39-24(3,4)5)18(2)14-35(17)22-12-11-20(13-21(22)34)25(26(28,29)30,27(31,32)33)38-16-19-9-7-6-8-10-19/h6-13,17-18H,14-16,34H2,1-5H3/t17-,18+/m1/s1
InChIKeyYPGBCZOLLGWNEC-MSOLQXFVSA-N
XLogP6.64
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate (CID 87067022) is tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1c1ccc(C(OCc2ccccc2)(C(F)(F)F)C(F)(F)F)cc1N.
What is the InChIKey of tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is YPGBCZOLLGWNEC-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H33F6N3O3/c1-17-15-36(23(37)39-24(3,4)5)18(2)14-35(17)22-12-11-20(13-21(22)34)25(26(28,29)30,27(31,32)33)38-16-19-9-7-6-8-10-19/h6-13,17-18H,14-16,34H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[2-amino-4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 87067022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).