tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate

C18H24F2N2O4 — CID 130211145

IUPACtert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1c(F)cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc1F
InChIInChI=1S/C18H24F2N2O4/c1-11-10-21(6-7-22(11)17(24)26-18(2,3)4)12-8-13(19)15(14(20)9-12)16(23)25-5/h8-9,11H,6-7,10H2,1-5H3/t11-/m1/s1
InChIKeyCICVPCJNLKYQKF-LLVKDONJSA-N
MW370.40 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 130211145) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
PubChem CID130211145
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Nametert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1c(F)cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc1F
InChIInChI=1S/C18H24F2N2O4/c1-11-10-21(6-7-22(11)17(24)26-18(2,3)4)12-8-13(19)15(14(20)9-12)16(23)25-5/h8-9,11H,6-7,10H2,1-5H3/t11-/m1/s1
InChIKeyCICVPCJNLKYQKF-LLVKDONJSA-N
XLogP3.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
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 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl 4-(5-carbamoyl-4-fluorothiophen-2-yl)-2-methylpiperazine-1-carboxylate
CID 161065058
tert-butyl (2R)-2-methyl-4-(2-oxo-1H-pyridin-4-yl)piperazine-1-carboxylate
CID 69105535
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
tert-butyl (2R)-4-(6-methoxypyrazin-2-yl)-2-methylpiperazine-1-carboxylate
CID 70278173
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate (CID 130211145) is tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate is COC(=O)c1c(F)cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc1F.
What is the InChIKey of tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is CICVPCJNLKYQKF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-11-10-21(6-7-22(11)17(24)26-18(2,3)4)12-8-13(19)15(14(20)9-12)16(23)25-5/h8-9,11H,6-7,10H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 130211145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).