methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate

C11H11BrF3N3O2 — CID 66977211

IUPACmethyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C11H11BrF3N3O2/c1-20-8(19)10(11(13,14)15)2-3-18(6-10)9-16-4-7(12)5-17-9/h4-5H,2-3,6H2,1H3
InChIKeyYFMQGYOIFRMLMJ-UHFFFAOYSA-N
MW354.13 g/mol
LogP2.17
Rot. Bonds2

About methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 66977211) has the molecular formula C11H11BrF3N3O2 and a molecular weight of 354.13 g/mol. Its IUPAC name is methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID66977211
Molecular FormulaC11H11BrF3N3O2
Molecular Weight354.13 g/mol
Exact Mass353.00
IUPAC Namemethyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C11H11BrF3N3O2/c1-20-8(19)10(11(13,14)15)2-3-18(6-10)9-16-4-7(12)5-17-9/h4-5H,2-3,6H2,1H3
InChIKeyYFMQGYOIFRMLMJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-(5-bromopyrimidin-2-yl)-2-methylpropanoate
CID 89696283
Ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 66976947
Ethyl 2-(5-bromopyrimidin-2-yl)-2,2-difluoroacetate
CID 134338439
3-Fluoro-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 142475908
1-Pyrimidin-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709273
1-(5-Methylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710179
1-(5-Chloro-2-methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80747068
1-(5-Fluoropyrimidin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 104605917
3-Ethyl-1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 104605918
1-(5-Fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 104605921
(3S,4S)-1-(5-fluoropyrimidin-2-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 105579295
Methyl 1-(5-fluoropyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 112703131

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 66977211) is methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1(C(F)(F)F)CCN(c2ncc(Br)cn2)C1.
What is the InChIKey of methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is YFMQGYOIFRMLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3O2/c1-20-8(19)10(11(13,14)15)2-3-18(6-10)9-16-4-7(12)5-17-9/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 354.13 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromopyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 66977211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).