ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine

C24H46F2N4O4 — CID 159086280

IUPACditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(C)(C)F)C1.CC(C)(F)C1CNCCN1
InChIInChI=1S/C17H31FN2O4.C7H15FN2/c1-15(2,3)23-13(21)19-9-10-20(12(11-19)17(7,8)18)14(22)24-16(4,5)6;1-7(2,8)6-5-9-3-4-10-6/h12H,9-11H2,1-8H3;6,9-10H,3-5H2,1-2H3
InChIKeyKBMFOUYHYVXJPT-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.89
Rot. Bonds2

About ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine

ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine (PubChem CID 159086280) has the molecular formula C24H46F2N4O4 and a molecular weight of 492.65 g/mol. Its IUPAC name is ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine.

Molecular Properties

Compound Nameditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine
PubChem CID159086280
Molecular FormulaC24H46F2N4O4
Molecular Weight492.65 g/mol
Exact Mass492.35
IUPAC Nameditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(C)(C)F)C1.CC(C)(F)C1CNCCN1
InChIInChI=1S/C17H31FN2O4.C7H15FN2/c1-15(2,3)23-13(21)19-9-10-20(12(11-19)17(7,8)18)14(22)24-16(4,5)6;1-7(2,8)6-5-9-3-4-10-6/h12H,9-11H2,1-8H3;6,9-10H,3-5H2,1-2H3
InChIKeyKBMFOUYHYVXJPT-UHFFFAOYSA-N
XLogP3.89
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine?
The IUPAC name of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine (CID 159086280) is ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine.
What is the SMILES notation for ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine?
The canonical SMILES for ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(C)(C)F)C1.CC(C)(F)C1CNCCN1.
What is the InChIKey of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine?
The InChIKey is KBMFOUYHYVXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN2O4.C7H15FN2/c1-15(2,3)23-13(21)19-9-10-20(12(11-19)17(7,8)18)14(22)24-16(4,5)6;1-7(2,8)6-5-9-3-4-10-6/h12H,9-11H2,1-8H3;6,9-10H,3-5H2,1-2H3.
What are the key properties of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine?
ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine has a molecular weight of 492.65 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate;2-(2-fluoropropan-2-yl)piperazine is sourced from PubChem (CID 159086280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).