methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C13H13ClF3N3O2 — CID 155891726

IUPACmethyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(Cl)n3)C[C@@H]12
InChIInChI=1S/C13H13ClF3N3O2/c1-22-11(21)2-6-7-4-20(5-8(6)7)10-3-9(13(15,16)17)18-12(14)19-10/h3,6-8H,2,4-5H2,1H3/t6?,7-,8+
InChIKeyLFGZFGJHYHQGSI-IEESLHIDSA-N
MW335.71 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 155891726) has the molecular formula C13H13ClF3N3O2 and a molecular weight of 335.71 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID155891726
Molecular FormulaC13H13ClF3N3O2
Molecular Weight335.71 g/mol
Exact Mass335.06
IUPAC Namemethyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(Cl)n3)C[C@@H]12
InChIInChI=1S/C13H13ClF3N3O2/c1-22-11(21)2-6-7-4-20(5-8(6)7)10-3-9(13(15,16)17)18-12(14)19-10/h3,6-8H,2,4-5H2,1H3/t6?,7-,8+
InChIKeyLFGZFGJHYHQGSI-IEESLHIDSA-N
XLogP2.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 6
CID 129278511
US11634410, Example 47
CID 129303148
US11634410, Example 14
CID 129309712
US11634410, Example 28
CID 129309718
US10988463, Example 14
CID 142773165
US10988463, Example 39
CID 142773166
US10988463, Example 28
CID 142773170
US10988463, Example 47
CID 142773171
US10988463, Example 22
CID 142773185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 155891726) is methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1[C@H]2CN(c3cc(C(F)(F)F)nc(Cl)n3)C[C@@H]12.
What is the InChIKey of methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is LFGZFGJHYHQGSI-IEESLHIDSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2/c1-22-11(21)2-6-7-4-20(5-8(6)7)10-3-9(13(15,16)17)18-12(14)19-10/h3,6-8H,2,4-5H2,1H3/t6?,7-,8+.
What are the key properties of methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 335.71 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 155891726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).