(3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H26N4O3 — CID 133110276

IUPAC(3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C1[C@H]2CN(c3nccc(C4CCCC4)n3)C[C@@]2(C(=O)O)CN1CC1CC1
InChIInChI=1S/C20H26N4O3/c25-17-15-10-24(19-21-8-7-16(22-19)14-3-1-2-4-14)12-20(15,18(26)27)11-23(17)9-13-5-6-13/h7-8,13-15H,1-6,9-12H2,(H,26,27)/t15-,20+/m1/s1
InChIKeyMUMZVLHQSGGDFU-QRWLVFNGSA-N
MW370.45 g/mol
LogP1.89
Rot. Bonds5

About (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133110276) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133110276
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C1[C@H]2CN(c3nccc(C4CCCC4)n3)C[C@@]2(C(=O)O)CN1CC1CC1
InChIInChI=1S/C20H26N4O3/c25-17-15-10-24(19-21-8-7-16(22-19)14-3-1-2-4-14)12-20(15,18(26)27)11-23(17)9-13-5-6-13/h7-8,13-15H,1-6,9-12H2,(H,26,27)/t15-,20+/m1/s1
InChIKeyMUMZVLHQSGGDFU-QRWLVFNGSA-N
XLogP1.89
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133110276) is (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C1[C@H]2CN(c3nccc(C4CCCC4)n3)C[C@@]2(C(=O)O)CN1CC1CC1.
What is the InChIKey of (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MUMZVLHQSGGDFU-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-17-15-10-24(19-21-8-7-16(22-19)14-3-1-2-4-14)12-20(15,18(26)27)11-23(17)9-13-5-6-13/h7-8,13-15H,1-6,9-12H2,(H,26,27)/t15-,20+/m1/s1.
What are the key properties of (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(4-cyclopentylpyrimidin-2-yl)-5-(cyclopropylmethyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133110276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).