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

C19H24N4O3 — CID 133128101

IUPAC(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCC1)N1C[C@H]2CN(c3cc(C4CC4)ncn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24N4O3/c24-17(13-2-1-3-13)23-8-14-7-22(9-19(14,10-23)18(25)26)16-6-15(12-4-5-12)20-11-21-16/h6,11-14H,1-5,7-10H2,(H,25,26)/t14-,19-/m1/s1
InChIKeyCREZSROQMHPGNE-AUUYWEPGSA-N
MW356.43 g/mol
LogP1.50
Rot. Bonds4

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

(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133128101) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133128101
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCC1)N1C[C@H]2CN(c3cc(C4CC4)ncn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24N4O3/c24-17(13-2-1-3-13)23-8-14-7-22(9-19(14,10-23)18(25)26)16-6-15(12-4-5-12)20-11-21-16/h6,11-14H,1-5,7-10H2,(H,25,26)/t14-,19-/m1/s1
InChIKeyCREZSROQMHPGNE-AUUYWEPGSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72841811
[1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434882
[1-(6-cyclopropylpyrimidin-4-yl)piperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 163358108
[1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56872253
[(3R)-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552222
[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 126932633
[2-(6-cyclopropylpyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 163343428
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72882280
[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357867
(3aR,6aR)-2-(cyclobutanecarbonyl)-5-(3-methoxy-4-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72909597
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
(3aR,6aR)-5-(2-chlorobenzoyl)-2-(cyclobutanecarbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887203

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133128101) is (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-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-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCC1)N1C[C@H]2CN(c3cc(C4CC4)ncn3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CREZSROQMHPGNE-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H24N4O3/c24-17(13-2-1-3-13)23-8-14-7-22(9-19(14,10-23)18(25)26)16-6-15(12-4-5-12)20-11-21-16/h6,11-14H,1-5,7-10H2,(H,25,26)/t14-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 356.43 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 (3aR,6aR)-5-(cyclobutanecarbonyl)-2-(6-cyclopropylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133128101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).