ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

C16H20F3N3O2 — CID 164695819

IUPACethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2c1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O2/c1-3-15(13(23)24-4-2)9-10-5-6-12(15)22(10)14-20-8-7-11(21-14)16(17,18)19/h7-8,10,12H,3-6,9H2,1-2H3/t10-,12+,15+/m1/s1
InChIKeySIGYXJFOBPPYKR-GMXABZIVSA-N
MW343.35 g/mol
LogP3.20
Rot. Bonds4

About ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164695819) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164695819
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2c1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3O2/c1-3-15(13(23)24-4-2)9-10-5-6-12(15)22(10)14-20-8-7-11(21-14)16(17,18)19/h7-8,10,12H,3-6,9H2,1-2H3/t10-,12+,15+/m1/s1
InChIKeySIGYXJFOBPPYKR-GMXABZIVSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164695819) is ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2c1nccc(C(F)(F)F)n1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SIGYXJFOBPPYKR-GMXABZIVSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-3-15(13(23)24-4-2)9-10-5-6-12(15)22(10)14-20-8-7-11(21-14)16(17,18)19/h7-8,10,12H,3-6,9H2,1-2H3/t10-,12+,15+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164695819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).