methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate

C15H17ClF3N3O2 — CID 175435558

IUPACmethyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)CC1CC2CCC(C1)N2c1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C15H17ClF3N3O2/c1-24-13(23)6-8-4-9-2-3-10(5-8)22(9)12-7-11(15(17,18)19)20-14(16)21-12/h7-10H,2-6H2,1H3
InChIKeyADBVNPGLPFHPAU-UHFFFAOYSA-N
MW363.77 g/mol
LogP3.46
Rot. Bonds3

About methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate

methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 175435558) has the molecular formula C15H17ClF3N3O2 and a molecular weight of 363.77 g/mol. Its IUPAC name is methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID175435558
Molecular FormulaC15H17ClF3N3O2
Molecular Weight363.77 g/mol
Exact Mass363.10
IUPAC Namemethyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)CC1CC2CCC(C1)N2c1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C15H17ClF3N3O2/c1-24-13(23)6-8-4-9-2-3-10(5-8)22(9)12-7-11(15(17,18)19)20-14(16)21-12/h7-10H,2-6H2,1H3
InChIKeyADBVNPGLPFHPAU-UHFFFAOYSA-N
XLogP3.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate (CID 175435558) is methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate is COC(=O)CC1CC2CCC(C1)N2c1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is ADBVNPGLPFHPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O2/c1-24-13(23)6-8-4-9-2-3-10(5-8)22(9)12-7-11(15(17,18)19)20-14(16)21-12/h7-10H,2-6H2,1H3.
What are the key properties of methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate?
methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 363.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 175435558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).