tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H34N4O4 — CID 58484441

IUPACtert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(OC2CCNCC2)ncnc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O4/c1-14-19(28-17-7-9-23-10-8-17)24-13-25-20(14)29-18-11-15-5-6-16(12-18)26(15)21(27)30-22(2,3)4/h13,15-18,23H,5-12H2,1-4H3/t15-,16+,18?
InChIKeyRXCVPBVJISYMFH-BYICEURKSA-N
MW418.54 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58484441) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58484441
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nametert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(OC2CCNCC2)ncnc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O4/c1-14-19(28-17-7-9-23-10-8-17)24-13-25-20(14)29-18-11-15-5-6-16(12-18)26(15)21(27)30-22(2,3)4/h13,15-18,23H,5-12H2,1-4H3/t15-,16+,18?
InChIKeyRXCVPBVJISYMFH-BYICEURKSA-N
XLogP3.23
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Propan-2-yl 4-[6-[4-(methanesulfonamido)cyclohexyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701285
Tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46701426
tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414620
Tert-butyl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414684
Propan-2-yl 4-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484432
Propan-2-yl 4-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58484438
Tert-butyl 7-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58484439
Propan-2-yl 4-[5-methyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484440
Propan-2-yl 4-[5-methyl-6-[4-(methylamino)cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484442
Propan-2-yl 4-[6-(azepan-4-yloxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484446
Propan-2-yl 4-[6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484449
Ethyl 4-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58484453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58484441) is tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-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-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(OC2CCNCC2)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-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RXCVPBVJISYMFH-BYICEURKSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-14-19(28-17-7-9-23-10-8-17)24-13-25-20(14)29-18-11-15-5-6-16(12-18)26(15)21(27)30-22(2,3)4/h13,15-18,23H,5-12H2,1-4H3/t15-,16+,18?.
What are the key properties of tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58484441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).