tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

C17H24F2N4O4S — CID 168954081

IUPACtert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)CC1
InChIInChI=1S/C17H24F2N4O4S/c1-16(2,3)27-15(24)23-9-7-22(8-10-23)13-11-5-6-17(18,19)12(11)20-14(21-13)28(4,25)26/h5-10H2,1-4H3
InChIKeyKUIMLAZCDXJDPH-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 168954081) has the molecular formula C17H24F2N4O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID168954081
Molecular FormulaC17H24F2N4O4S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)CC1
InChIInChI=1S/C17H24F2N4O4S/c1-16(2,3)27-15(24)23-9-7-22(8-10-23)13-11-5-6-17(18,19)12(11)20-14(21-13)28(4,25)26/h5-10H2,1-4H3
InChIKeyKUIMLAZCDXJDPH-UHFFFAOYSA-N
XLogP1.98
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 168954081) is tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)CC1.
What is the InChIKey of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is KUIMLAZCDXJDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O4S/c1-16(2,3)27-15(24)23-9-7-22(8-10-23)13-11-5-6-17(18,19)12(11)20-14(21-13)28(4,25)26/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 168954081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).