(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H22N4O3 — CID 50952540

IUPAC(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ncc(C)c(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H22N4O3/c1-10-5-18-11(2)19-14(10)20-6-13-7-21(15(22)12-3-4-12)9-17(13,8-20)16(23)24/h5,12-13H,3-4,6-9H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyFJCSFMOFAFNPPS-CXAGYDPISA-N
MW330.39 g/mol
LogP0.85
Rot. Bonds3

About (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50952540) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50952540
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ncc(C)c(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H22N4O3/c1-10-5-18-11(2)19-14(10)20-6-13-7-21(15(22)12-3-4-12)9-17(13,8-20)16(23)24/h5,12-13H,3-4,6-9H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyFJCSFMOFAFNPPS-CXAGYDPISA-N
XLogP0.85
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50952540) is (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ncc(C)c(N2C[C@@H]3CN(C(=O)C4CC4)C[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FJCSFMOFAFNPPS-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10-5-18-11(2)19-14(10)20-6-13-7-21(15(22)12-3-4-12)9-17(13,8-20)16(23)24/h5,12-13H,3-4,6-9H2,1-2H3,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropanecarbonyl)-2-(2,5-dimethylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50952540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).