methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C14H16ClN3O3 — CID 88898453

IUPACmethyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1C2C=C[C@H]1CC(Oc1ncnc(Cl)c1C)C2
InChIInChI=1S/C14H16ClN3O3/c1-8-12(15)16-7-17-13(8)21-11-5-9-3-4-10(6-11)18(9)14(19)20-2/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10?,11?/m0/s1
InChIKeyCRDHOWLGZVOIPM-WHXUTIOJSA-N
MW309.75 g/mol
LogP2.36
Rot. Bonds2

About methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 88898453) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID88898453
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namemethyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1C2C=C[C@H]1CC(Oc1ncnc(Cl)c1C)C2
InChIInChI=1S/C14H16ClN3O3/c1-8-12(15)16-7-17-13(8)21-11-5-9-3-4-10(6-11)18(9)14(19)20-2/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10?,11?/m0/s1
InChIKeyCRDHOWLGZVOIPM-WHXUTIOJSA-N
XLogP2.36
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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Related Compounds

(3R,4S)-tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yloxy)-3-fluoropiperidine-1-carboxylate
CID 59566489
Tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
CID 72327724
(3R,4S)-2-tert-butyl-4-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylic acid
CID 87152423
4-(6-Chloro-5-methyl-pyrimidin-4-yloxy)-piperidine-1-carboxylic acid isopropyl ester
CID 11493357
Methyl 3-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58338112
3-(6-Chloro-5-methylpyrimidin-4-yl)oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]oct-6-ene
CID 58414488
3-(6-Chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene
CID 58414545
methyl (1R,5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58414575
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
Methyl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58414745
Propan-2-yl 3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58414803

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 88898453) is methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1C2C=C[C@H]1CC(Oc1ncnc(Cl)c1C)C2.
What is the InChIKey of methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is CRDHOWLGZVOIPM-WHXUTIOJSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-8-12(15)16-7-17-13(8)21-11-5-9-3-4-10(6-11)18(9)14(19)20-2/h3-4,7,9-11H,5-6H2,1-2H3/t9-,10?,11?/m0/s1.
What are the key properties of methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 88898453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).