tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C17H25FN4O2 — CID 66845170

IUPACtert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1
InChIInChI=1S/C17H25FN4O2/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-14-12(10-18)4-5-13(14)19-11-20-15/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyDANOZDMVZWLVIO-LBPRGKRZSA-N
MW336.41 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66845170) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66845170
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1
InChIInChI=1S/C17H25FN4O2/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-14-12(10-18)4-5-13(14)19-11-20-15/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyDANOZDMVZWLVIO-LBPRGKRZSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 66845170) is tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2[C@H](CF)CC3)CC1.
What is the InChIKey of tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DANOZDMVZWLVIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-17(2,3)24-16(23)22-8-6-21(7-9-22)15-14-12(10-18)4-5-13(14)19-11-20-15/h11-12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66845170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).