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

C17H26N4O2 — CID 59682823

IUPACtert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C17H26N4O2/c1-12-5-6-13-14(12)15(19-11-18-13)20-7-9-21(10-8-20)16(22)23-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m1/s1
InChIKeyOQNVHLKAUNZNED-GFCCVEGCSA-N
MW318.42 g/mol
LogP2.58
Rot. Bonds1

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

tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 59682823) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID59682823
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C17H26N4O2/c1-12-5-6-13-14(12)15(19-11-18-13)20-7-9-21(10-8-20)16(22)23-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m1/s1
InChIKeyOQNVHLKAUNZNED-GFCCVEGCSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.58
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-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 59682823) is tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@@H]1CCc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OQNVHLKAUNZNED-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12-5-6-13-14(12)15(19-11-18-13)20-7-9-21(10-8-20)16(22)23-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.58, 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-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59682823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).