methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

C11H12F3N3O2 — CID 112731125

IUPACmethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O2/c1-19-9(18)7-3-5-17(6-7)10-15-4-2-8(16-10)11(12,13)14/h2,4,7H,3,5-6H2,1H3
InChIKeyVPASYEODOFCKBV-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.49
Rot. Bonds2

About methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate

methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (PubChem CID 112731125) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
PubChem CID112731125
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Namemethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O2/c1-19-9(18)7-3-5-17(6-7)10-15-4-2-8(16-10)11(12,13)14/h2,4,7H,3,5-6H2,1H3
InChIKeyVPASYEODOFCKBV-UHFFFAOYSA-N
XLogP1.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-aminopyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 116797068
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
morpholin-4-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanone
CID 165434652
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 133341503
N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 42545193
2,2-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 163357546
(4,4-difluoropiperidin-1-yl)-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]methanone
CID 163354691
methyl 1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 115538400
N,N-diethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 72868639
methyl (3R)-1-(2-fluoro-4-pyridinyl)pyrrolidine-3-carboxylate
CID 129497903
(3S)-3-methylsulfanyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 124590786

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate (CID 112731125) is methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
The InChIKey is VPASYEODOFCKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-19-9(18)7-3-5-17(6-7)10-15-4-2-8(16-10)11(12,13)14/h2,4,7H,3,5-6H2,1H3.
What are the key properties of methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate?
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 275.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112731125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).