tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H27FN4O2 — CID 168727487

IUPACtert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H]1C[C@@H](F)c2ncnc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C19H27FN4O2/c1-11-7-14(20)16-15(11)17(22-10-21-16)23-8-12-5-6-13(9-23)24(12)18(25)26-19(2,3)4/h10-14H,5-9H2,1-4H3/t11-,12?,13?,14-/m1/s1
InChIKeyBUBPFPJDLLWIHM-BLYZHGLHSA-N
MW362.45 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168727487) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168727487
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Nametert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESC[C@@H]1C[C@@H](F)c2ncnc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C19H27FN4O2/c1-11-7-14(20)16-15(11)17(22-10-21-16)23-8-12-5-6-13(9-23)24(12)18(25)26-19(2,3)4/h10-14H,5-9H2,1-4H3/t11-,12?,13?,14-/m1/s1
InChIKeyBUBPFPJDLLWIHM-BLYZHGLHSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168727487) is tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C[C@@H]1C[C@@H](F)c2ncnc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BUBPFPJDLLWIHM-BLYZHGLHSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-11-7-14(20)16-15(11)17(22-10-21-16)23-8-12-5-6-13(9-23)24(12)18(25)26-19(2,3)4/h10-14H,5-9H2,1-4H3/t11-,12?,13?,14-/m1/s1.
What are the key properties of tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168727487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).