tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate

C17H24F2N2O2 — CID 126559646

IUPACtert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cccc(F)c1F)N1CCNCC1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)14(21-9-7-20-8-10-21)11-12-5-4-6-13(18)15(12)19/h4-6,14,20H,7-11H2,1-3H3/t14-/m0/s1
InChIKeyMVUFCTCIJTUMIS-AWEZNQCLSA-N
MW326.39 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate

tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate (PubChem CID 126559646) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate
PubChem CID126559646
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cccc(F)c1F)N1CCNCC1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)14(21-9-7-20-8-10-21)11-12-5-4-6-13(18)15(12)19/h4-6,14,20H,7-11H2,1-3H3/t14-/m0/s1
InChIKeyMVUFCTCIJTUMIS-AWEZNQCLSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483
1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
CID 162500907
1-[(1S)-1-(2,3-difluorophenyl)propyl]piperazine
CID 171164114
3-(2-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 114831921
tert-butyl N-(3-amino-3-oxo-2-piperazin-1-ylpropyl)carbamate
CID 102730712
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
CID 63891069
methyl 2-chloro-3-(2,3-difluorophenyl)propanoate
CID 83195193
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
(2R)-2-(2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171174339

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate?
The IUPAC name of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate (CID 126559646) is tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate?
The canonical SMILES for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1cccc(F)c1F)N1CCNCC1.
What is the InChIKey of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate?
The InChIKey is MVUFCTCIJTUMIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)14(21-9-7-20-8-10-21)11-12-5-4-6-13(18)15(12)19/h4-6,14,20H,7-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate?
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate has a molecular weight of 326.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2,3-difluorophenyl)-2-piperazin-1-ylpropanoate is sourced from PubChem (CID 126559646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).