(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H11BrF3N3O3 — CID 122063833

IUPAC(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncc1Br
InChIInChI=1S/C11H11BrF3N3O3/c1-21-8-7(12)2-16-10(17-8)18-3-5(9(19)20)6(4-18)11(13,14)15/h2,5-6H,3-4H2,1H3,(H,19,20)/t5-,6-/m1/s1
InChIKeyWTFIPXVAYLQYTO-PHDIDXHHSA-N
MW370.13 g/mol
LogP1.95
Rot. Bonds3

About (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063833) has the molecular formula C11H11BrF3N3O3 and a molecular weight of 370.13 g/mol. Its IUPAC name is (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063833
Molecular FormulaC11H11BrF3N3O3
Molecular Weight370.13 g/mol
Exact Mass368.99
IUPAC Name(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncc1Br
InChIInChI=1S/C11H11BrF3N3O3/c1-21-8-7(12)2-16-10(17-8)18-3-5(9(19)20)6(4-18)11(13,14)15/h2,5-6H,3-4H2,1H3,(H,19,20)/t5-,6-/m1/s1
InChIKeyWTFIPXVAYLQYTO-PHDIDXHHSA-N
XLogP1.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063833) is (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncc1Br.
What is the InChIKey of (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WTFIPXVAYLQYTO-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H11BrF3N3O3/c1-21-8-7(12)2-16-10(17-8)18-3-5(9(19)20)6(4-18)11(13,14)15/h2,5-6H,3-4H2,1H3,(H,19,20)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.13 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-bromo-4-methoxypyrimidin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).