(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H17F3N4O2 — CID 133117463

IUPAC(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17F3N4O2/c1-2-5-21-6-10-7-22(9-14(10,8-21)12(23)24)13-19-4-3-11(20-13)15(16,17)18/h2-4,10H,1,5-9H2,(H,23,24)/t10-,14-/m0/s1
InChIKeyXZJVLMAYSQLRTN-HZMBPMFUSA-N
MW342.32 g/mol
LogP1.50
Rot. Bonds4

About (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133117463) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133117463
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17F3N4O2/c1-2-5-21-6-10-7-22(9-14(10,8-21)12(23)24)13-19-4-3-11(20-13)15(16,17)18/h2-4,10H,1,5-9H2,(H,23,24)/t10-,14-/m0/s1
InChIKeyXZJVLMAYSQLRTN-HZMBPMFUSA-N
XLogP1.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

[(3R,4R)-4-(pyrrolidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
CID 70731289
(8R)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
CID 129525418
1-(6-Methylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226893
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-[Propan-2-yl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 64586235
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
3-Propyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586426
4-Methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 64586623
2-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]acetic acid
CID 64618852
1-(Pyrimidin-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065368

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133117463) is (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XZJVLMAYSQLRTN-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-2-5-21-6-10-7-22(9-14(10,8-21)12(23)24)13-19-4-3-11(20-13)15(16,17)18/h2-4,10H,1,5-9H2,(H,23,24)/t10-,14-/m0/s1.
What are the key properties of (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-prop-2-enyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133117463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).