(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C13H14F3N3O3 — CID 137344214

IUPAC(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-3-17-11(18-9)19-5-8-6-22-4-2-12(8,7-19)10(20)21/h1,3,8H,2,4-7H2,(H,20,21)/t8-,12+/m1/s1
InChIKeyWFJQLBKQZPHOOH-PELKAZGASA-N
MW317.27 g/mol
LogP1.42
Rot. Bonds2

About (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137344214) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137344214
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-3-17-11(18-9)19-5-8-6-22-4-2-12(8,7-19)10(20)21/h1,3,8H,2,4-7H2,(H,20,21)/t8-,12+/m1/s1
InChIKeyWFJQLBKQZPHOOH-PELKAZGASA-N
XLogP1.42
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
(3aS,7aR)-5-cyclobutyl-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021875
(8R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
CID 129525418
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19621498
Ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
1-(4-Methylpyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708183
1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64585846
4-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 64586046
3-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586237
3-Ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586238
3-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586239
3-Ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586425

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137344214) is (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is WFJQLBKQZPHOOH-PELKAZGASA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-3-17-11(18-9)19-5-8-6-22-4-2-12(8,7-19)10(20)21/h1,3,8H,2,4-7H2,(H,20,21)/t8-,12+/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137344214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).