tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C18H28N4O2 — CID 58458250

IUPACtert-butyl (3S)-3-methyl-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)C[C@@H]3C)c21
InChIInChI=1S/C18H28N4O2/c1-12-6-7-14-15(12)16(20-11-19-14)22-9-8-21(10-13(22)2)17(23)24-18(3,4)5/h11-13H,6-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyPQRXFJPLKXDICM-OLZOCXBDSA-N
MW332.45 g/mol
LogP2.97
Rot. Bonds1

About tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 58458250) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID58458250
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl (3S)-3-methyl-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)C[C@@H]3C)c21
InChIInChI=1S/C18H28N4O2/c1-12-6-7-14-15(12)16(20-11-19-14)22-9-8-21(10-13(22)2)17(23)24-18(3,4)5/h11-13H,6-10H2,1-5H3/t12-,13+/m1/s1
InChIKeyPQRXFJPLKXDICM-OLZOCXBDSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 58458250) is tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-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)C[C@@H]3C)c21.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PQRXFJPLKXDICM-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12-6-7-14-15(12)16(20-11-19-14)22-9-8-21(10-13(22)2)17(23)24-18(3,4)5/h11-13H,6-10H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58458250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).