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

C14H16F3N3O2 — CID 163630936

IUPACmethyl 2-[(1R,5S)-3-[2-methyl-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(C)n3)C[C@@H]12
InChIInChI=1S/C14H16F3N3O2/c1-7-18-11(14(15,16)17)4-12(19-7)20-5-9-8(10(9)6-20)3-13(21)22-2/h4,8-10H,3,5-6H2,1-2H3/t8?,9-,10+
InChIKeyHVZNRGZPQIYSGN-PBINXNQUSA-N
MW315.30 g/mol
LogP2.05
Rot. Bonds3

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

methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 163630936) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID163630936
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namemethyl 2-[(1R,5S)-3-[2-methyl-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(C)n3)C[C@@H]12
InChIInChI=1S/C14H16F3N3O2/c1-7-18-11(14(15,16)17)4-12(19-7)20-5-9-8(10(9)6-20)3-13(21)22-2/h4,8-10H,3,5-6H2,1-2H3/t8?,9-,10+
InChIKeyHVZNRGZPQIYSGN-PBINXNQUSA-N
XLogP2.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 163630936) is methyl 2-[(1R,5S)-3-[2-methyl-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-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S)-3-[2-methyl-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(C)n3)C[C@@H]12.
What is the InChIKey of methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is HVZNRGZPQIYSGN-PBINXNQUSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-7-18-11(14(15,16)17)4-12(19-7)20-5-9-8(10(9)6-20)3-13(21)22-2/h4,8-10H,3,5-6H2,1-2H3/t8?,9-,10+.
What are the key properties of methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 315.30 g/mol, XLogP of 2.05, 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-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 163630936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).