tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C17H24F2N4O2 — CID 66845040

IUPACtert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CC(F)(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C17H24F2N4O2/c1-11-9-17(18,19)13-12(11)14(21-10-20-13)22-5-7-23(8-6-22)15(24)25-16(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyOWQQYXHHPIAYRD-LLVKDONJSA-N
MW354.40 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66845040) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66845040
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CC(F)(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C17H24F2N4O2/c1-11-9-17(18,19)13-12(11)14(21-10-20-13)22-5-7-23(8-6-22)15(24)25-16(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyOWQQYXHHPIAYRD-LLVKDONJSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 66845040) is tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@@H]1CC(F)(F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OWQQYXHHPIAYRD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c1-11-9-17(18,19)13-12(11)14(21-10-20-13)22-5-7-23(8-6-22)15(24)25-16(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66845040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).