tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate

C19H28F2N2O5S — CID 174154388

IUPACtert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN[C@H]([C@H](O)C(F)(F)S(=O)(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28F2N2O5S/c1-5-13-11-22-15(12-23(13)17(25)28-18(2,3)4)16(24)19(20,21)29(26,27)14-9-7-6-8-10-14/h6-10,13,15-16,22,24H,5,11-12H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyXBQSEWVPTPTDII-KBMXLJTQSA-N
MW434.51 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate (PubChem CID 174154388) has the molecular formula C19H28F2N2O5S and a molecular weight of 434.51 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate
PubChem CID174154388
Molecular FormulaC19H28F2N2O5S
Molecular Weight434.51 g/mol
Exact Mass434.17
IUPAC Nametert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN[C@H]([C@H](O)C(F)(F)S(=O)(=O)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28F2N2O5S/c1-5-13-11-22-15(12-23(13)17(25)28-18(2,3)4)16(24)19(20,21)29(26,27)14-9-7-6-8-10-14/h6-10,13,15-16,22,24H,5,11-12H2,1-4H3/t13-,15+,16+/m1/s1
InChIKeyXBQSEWVPTPTDII-KBMXLJTQSA-N
XLogP2.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate
CID 171480223
tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
tert-butyl (2R)-2-ethyl-5-hydroxypiperazine-1-carboxylate
CID 174176969
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R,4R)-2-[2-(benzenesulfonamido)ethyl]-4-fluoropyrrolidine-1-carboxylate
CID 126627836
tert-butyl 4-benzhydryl-2-(2,2-diphenylethyl)pyrrolidine-1-carboxylate
CID 90384844
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate (CID 174154388) is tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CN[C@H]([C@H](O)C(F)(F)S(=O)(=O)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is XBQSEWVPTPTDII-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H28F2N2O5S/c1-5-13-11-22-15(12-23(13)17(25)28-18(2,3)4)16(24)19(20,21)29(26,27)14-9-7-6-8-10-14/h6-10,13,15-16,22,24H,5,11-12H2,1-4H3/t13-,15+,16+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(1S)-2-(benzenesulfonyl)-2,2-difluoro-1-hydroxyethyl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 174154388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).