tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C21H40F2N4O4 — CID 174209702

IUPACtert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22F2N2O2.C9H18N2O2/c1-11(2,3)18-10(17)16-7-5-15(6-8-16)9-12(4,13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-9H2,1-4H3;10H,4-7H2,1-3H3
InChIKeyKIOCKRFIQGJLJV-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 174209702) has the molecular formula C21H40F2N4O4 and a molecular weight of 450.57 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID174209702
Molecular FormulaC21H40F2N4O4
Molecular Weight450.57 g/mol
Exact Mass450.30
IUPAC Nametert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22F2N2O2.C9H18N2O2/c1-11(2,3)18-10(17)16-7-5-15(6-8-16)9-12(4,13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-9H2,1-4H3;10H,4-7H2,1-3H3
InChIKeyKIOCKRFIQGJLJV-UHFFFAOYSA-N
XLogP3.02
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 174209702) is tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.CC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is KIOCKRFIQGJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2.C9H18N2O2/c1-11(2,3)18-10(17)16-7-5-15(6-8-16)9-12(4,13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-9H2,1-4H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 450.57 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 174209702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).