tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate

C16H22F2N2O2 — CID 134498190

IUPACtert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F2N2O2/c1-11-10-19(14-8-12(17)7-13(18)9-14)5-6-20(11)15(21)22-16(2,3)4/h7-9,11H,5-6,10H2,1-4H3/t11-/m0/s1
InChIKeyBCLNPAYQGFUBRP-NSHDSACASA-N
MW312.36 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 134498190) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
PubChem CID134498190
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F2N2O2/c1-11-10-19(14-8-12(17)7-13(18)9-14)5-6-20(11)15(21)22-16(2,3)4/h7-9,11H,5-6,10H2,1-4H3/t11-/m0/s1
InChIKeyBCLNPAYQGFUBRP-NSHDSACASA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 130211145
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580393
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate (CID 134498190) is tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is BCLNPAYQGFUBRP-NSHDSACASA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-11-10-19(14-8-12(17)7-13(18)9-14)5-6-20(11)15(21)22-16(2,3)4/h7-9,11H,5-6,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134498190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).