(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O3 — CID 122063618

IUPAC(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1
InChIInChI=1S/C13H16F3N3O3/c1-7(2)22-11-3-10(17-6-18-11)19-4-8(12(20)21)9(5-19)13(14,15)16/h3,6-9H,4-5H2,1-2H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyFUKRJOOXFLLBLW-RKDXNWHRSA-N
MW319.28 g/mol
LogP1.96
Rot. Bonds4

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

(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063618) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063618
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1
InChIInChI=1S/C13H16F3N3O3/c1-7(2)22-11-3-10(17-6-18-11)19-4-8(12(20)21)9(5-19)13(14,15)16/h3,6-9H,4-5H2,1-2H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyFUKRJOOXFLLBLW-RKDXNWHRSA-N
XLogP1.96
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(6-ethoxypyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 99638697
1-(4-Methoxypyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709449
1-(6-Methoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318062
1-(6-Ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66318113
1-(6-Methoxy-2-methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66332456
2-[(6-Propan-2-yloxypyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258560
1-[1-(6-Ethoxypyrimidin-4-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
CID 86797808
2-[1-(6-Ethoxypyrimidin-4-YL)piperidin-4-YL]-1,1,1-trifluoropropan-2-OL
CID 86797898
1-(6-Ethoxypyrimidin-4-YL)-3-(trifluoromethyl)pyrrolidin-3-OL
CID 86816206
(2S)-2-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 97817543
(2R)-2-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 97817544
(3R)-1-(6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidin-3-ol
CID 99822494

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063618) is (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)Oc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ncn1.
What is the InChIKey of (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FUKRJOOXFLLBLW-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-7(2)22-11-3-10(17-6-18-11)19-4-8(12(20)21)9(5-19)13(14,15)16/h3,6-9H,4-5H2,1-2H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.96, 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-propan-2-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).