(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O2 — CID 122063861

IUPAC(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc(C)n1
InChIInChI=1S/C13H16F3N3O2/c1-3-8-4-11(18-7(2)17-8)19-5-9(12(20)21)10(6-19)13(14,15)16/h4,9-10H,3,5-6H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyPGSGZJDKPMFQSI-NXEZZACHSA-N
MW303.28 g/mol
LogP2.05
Rot. Bonds3

About (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063861) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063861
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc(C)n1
InChIInChI=1S/C13H16F3N3O2/c1-3-8-4-11(18-7(2)17-8)19-5-9(12(20)21)10(6-19)13(14,15)16/h4,9-10H,3,5-6H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyPGSGZJDKPMFQSI-NXEZZACHSA-N
XLogP2.05
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063861) is (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc(C)n1.
What is the InChIKey of (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PGSGZJDKPMFQSI-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-3-8-4-11(18-7(2)17-8)19-5-9(12(20)21)10(6-19)13(14,15)16/h4,9-10H,3,5-6H2,1-2H3,(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-ethyl-2-methylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).