tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H24ClN3O3 — CID 58414620

IUPACtert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O3/c1-10-14(18)19-9-20-15(10)23-13-7-11-5-6-12(8-13)21(11)16(22)24-17(2,3)4/h9,11-13H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyCZFBGRMMTIECTF-RYUDHWBXSA-N
MW353.85 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58414620) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58414620
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nametert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O3/c1-10-14(18)19-9-20-15(10)23-13-7-11-5-6-12(8-13)21(11)16(22)24-17(2,3)4/h9,11-13H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyCZFBGRMMTIECTF-RYUDHWBXSA-N
XLogP3.75
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,4S)-1-methylcyclopropyl 4-(6-chloro-5-methylpyrimidin-4-yloxy)-3-fluoropiperidine-1-carboxylate
CID 59566477
(3R,4S)-tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yloxy)-3-fluoropiperidine-1-carboxylate
CID 59566489
(1-Methylcyclopropyl) 4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
CID 72327722
Tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
CID 72327724
tert-Butyl 4-(6-Chloro-5-fluoropyrimidin-4-yloxy)piperidine-1-carboxylate
CID 86709923
(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
CID 87088000
(4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
CID 87088977
(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
CID 87152423
4-(6-Chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
CID 87289406
(3R,4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 87289432
(1-methylcyclopropyl) (4S)-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
CID 87289460
4-(6-Chloro-5-methyl-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid isopropyl ester
CID 11493357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58414620) is tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CZFBGRMMTIECTF-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-10-14(18)19-9-20-15(10)23-13-7-11-5-6-12(8-13)21(11)16(22)24-17(2,3)4/h9,11-13H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).