tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H44N4O6 — CID 58484472

IUPACtert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)ncnc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O6/c1-17-24(36-22-12-18-8-9-19(13-22)32(18)26(34)38-28(2,3)4)30-16-31-25(17)37-23-14-20-10-11-21(15-23)33(20)27(35)39-29(5,6)7/h16,18-23H,8-15H2,1-7H3/t18-,19+,20?,21?,22?,23?
InChIKeyLDZVBSUUJOEQSR-NHIPZYEDSA-N
MW544.69 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58484472) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58484472
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Nametert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)ncnc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O6/c1-17-24(36-22-12-18-8-9-19(13-22)32(18)26(34)38-28(2,3)4)30-16-31-25(17)37-23-14-20-10-11-21(15-23)33(20)27(35)39-29(5,6)7/h16,18-23H,8-15H2,1-7H3/t18-,19+,20?,21?,22?,23?
InChIKeyLDZVBSUUJOEQSR-NHIPZYEDSA-N
XLogP5.40
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58484472) is tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)ncnc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LDZVBSUUJOEQSR-NHIPZYEDSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-17-24(36-22-12-18-8-9-19(13-22)32(18)26(34)38-28(2,3)4)30-16-31-25(17)37-23-14-20-10-11-21(15-23)33(20)27(35)39-29(5,6)7/h16,18-23H,8-15H2,1-7H3/t18-,19+,20?,21?,22?,23?.
What are the key properties of tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 544.69 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[5-methyl-6-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58484472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).