tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C17H25FN4O2 — CID 68564712

IUPACtert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ncnc2c1[C@H](CF)CC2
InChIInChI=1S/C17H25FN4O2/c1-17(2,3)24-16(23)22-7-6-19-9-13(22)15-14-11(8-18)4-5-12(14)20-10-21-15/h10-11,13,19H,4-9H2,1-3H3/t11-,13?/m0/s1
InChIKeyWEJJQAMXDJPCTD-AMGKYWFPSA-N
MW336.41 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 68564712) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID68564712
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ncnc2c1[C@H](CF)CC2
InChIInChI=1S/C17H25FN4O2/c1-17(2,3)24-16(23)22-7-6-19-9-13(22)15-14-11(8-18)4-5-12(14)20-10-21-15/h10-11,13,19H,4-9H2,1-3H3/t11-,13?/m0/s1
InChIKeyWEJJQAMXDJPCTD-AMGKYWFPSA-N
XLogP2.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 68564712) is tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1ncnc2c1[C@H](CF)CC2.
What is the InChIKey of tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WEJJQAMXDJPCTD-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-17(2,3)24-16(23)22-7-6-19-9-13(22)15-14-11(8-18)4-5-12(14)20-10-21-15/h10-11,13,19H,4-9H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-[(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 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68564712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).