(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 122063998

IUPAC(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1
InChIInChI=1S/C12H14F3N3O3/c1-2-21-10-3-9(16-6-17-10)18-4-7(11(19)20)8(5-18)12(13,14)15/h3,6-8H,2,4-5H2,1H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyQAWYUSGFKOCDHS-HTQZYQBOSA-N
MW305.26 g/mol
LogP1.57
Rot. Bonds4

About (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063998) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063998
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1
InChIInChI=1S/C12H14F3N3O3/c1-2-21-10-3-9(16-6-17-10)18-4-7(11(19)20)8(5-18)12(13,14)15/h3,6-8H,2,4-5H2,1H3,(H,19,20)/t7-,8-/m1/s1
InChIKeyQAWYUSGFKOCDHS-HTQZYQBOSA-N
XLogP1.57
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063998) is (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCOc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1.
What is the InChIKey of (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QAWYUSGFKOCDHS-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-21-10-3-9(16-6-17-10)18-4-7(11(19)20)8(5-18)12(13,14)15/h3,6-8H,2,4-5H2,1H3,(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-ethoxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).