methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate

C11H11ClF3N3O2 — CID 103596147

IUPACmethyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ncnc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H11ClF3N3O2/c1-20-10(19)6-3-2-4-18(6)9-7(12)8(11(13,14)15)16-5-17-9/h5-6H,2-4H2,1H3/t6-/m0/s1
InChIKeyLDJUQDZREVHCJJ-LURJTMIESA-N
MW309.68 g/mol
LogP2.29
Rot. Bonds2

About methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate (PubChem CID 103596147) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
PubChem CID103596147
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Namemethyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ncnc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H11ClF3N3O2/c1-20-10(19)6-3-2-4-18(6)9-7(12)8(11(13,14)15)16-5-17-9/h5-6H,2-4H2,1H3/t6-/m0/s1
InChIKeyLDJUQDZREVHCJJ-LURJTMIESA-N
XLogP2.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate (CID 103596147) is methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ncnc(C(F)(F)F)c1Cl.
What is the InChIKey of methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
The InChIKey is LDJUQDZREVHCJJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H11ClF3N3O2/c1-20-10(19)6-3-2-4-18(6)9-7(12)8(11(13,14)15)16-5-17-9/h5-6H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate has a molecular weight of 309.68 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[5-chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 103596147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).