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

C17H25FN4O2 — CID 66844899

IUPACtert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1C[C@H](F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C17H25FN4O2/c1-11-9-12(18)14-13(11)15(20-10-19-14)21-5-7-22(8-6-21)16(23)24-17(2,3)4/h10-12H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyJWXUTMJGYASDRF-NEPJUHHUSA-N
MW336.41 g/mol
LogP3.05
Rot. Bonds1

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

tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66844899) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66844899
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1C[C@H](F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C17H25FN4O2/c1-11-9-12(18)14-13(11)15(20-10-19-14)21-5-7-22(8-6-21)16(23)24-17(2,3)4/h10-12H,5-9H2,1-4H3/t11-,12+/m1/s1
InChIKeyJWXUTMJGYASDRF-NEPJUHHUSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.05
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,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 66844899) is tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@@H]1C[C@H](F)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JWXUTMJGYASDRF-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-11-9-12(18)14-13(11)15(20-10-19-14)21-5-7-22(8-6-21)16(23)24-17(2,3)4/h10-12H,5-9H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.05, 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,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66844899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).