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

C17H26N4O3 — CID 67338667

IUPACtert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CCc2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)nc[n+]2[O-]
InChIInChI=1S/C17H26N4O3/c1-12-5-6-13-14(12)15(18-11-21(13)23)19-7-9-20(10-8-19)16(22)24-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m1/s1
InChIKeyXTARBUNUAARDDL-GFCCVEGCSA-N
MW334.42 g/mol
LogP1.82
Rot. Bonds1

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

tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate (PubChem CID 67338667) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate
PubChem CID67338667
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CCc2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)nc[n+]2[O-]
InChIInChI=1S/C17H26N4O3/c1-12-5-6-13-14(12)15(18-11-21(13)23)19-7-9-20(10-8-19)16(22)24-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m1/s1
InChIKeyXTARBUNUAARDDL-GFCCVEGCSA-N
XLogP1.82
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate (CID 67338667) is tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate is C[C@@H]1CCc2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)nc[n+]2[O-].
What is the InChIKey of tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate?
The InChIKey is XTARBUNUAARDDL-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-5-6-13-14(12)15(18-11-21(13)23)19-7-9-20(10-8-19)16(22)24-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.82, 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)-5-methyl-1-oxido-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-ium-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67338667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).