tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C30H44N6O5 — CID 163400892

IUPACtert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C(c1cc(N2CCC(c3cnc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)nc3)CC2)no1)C(C)C
InChIInChI=1S/C30H44N6O5/c1-7-39-27(37)26(19(2)3)24-14-25(33-41-24)34-12-10-20(11-13-34)21-15-31-28(32-16-21)36-22-8-9-23(36)18-35(17-22)29(38)40-30(4,5)6/h14-16,19-20,22-23,26H,7-13,17-18H2,1-6H3
InChIKeyPDWWLVLSQFJPIA-UHFFFAOYSA-N
MW568.72 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 163400892) has the molecular formula C30H44N6O5 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID163400892
Molecular FormulaC30H44N6O5
Molecular Weight568.72 g/mol
Exact Mass568.34
IUPAC Nametert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C(c1cc(N2CCC(c3cnc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)nc3)CC2)no1)C(C)C
InChIInChI=1S/C30H44N6O5/c1-7-39-27(37)26(19(2)3)24-14-25(33-41-24)34-12-10-20(11-13-34)21-15-31-28(32-16-21)36-22-8-9-23(36)18-35(17-22)29(38)40-30(4,5)6/h14-16,19-20,22-23,26H,7-13,17-18H2,1-6H3
InChIKeyPDWWLVLSQFJPIA-UHFFFAOYSA-N
XLogP4.74
TPSA114.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 163400892) is tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C(c1cc(N2CCC(c3cnc(N4C5CCC4CN(C(=O)OC(C)(C)C)C5)nc3)CC2)no1)C(C)C.
What is the InChIKey of tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PDWWLVLSQFJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5/c1-7-39-27(37)26(19(2)3)24-14-25(33-41-24)34-12-10-20(11-13-34)21-15-31-28(32-16-21)36-22-8-9-23(36)18-35(17-22)29(38)40-30(4,5)6/h14-16,19-20,22-23,26H,7-13,17-18H2,1-6H3.
What are the key properties of tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-[1-[5-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 163400892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).