(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H25N3O4 — CID 72893818

IUPAC(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(C(=O)CCc3ccncc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H25N3O4/c1-25-9-8-20-10-15-11-21(13-18(15,12-20)17(23)24)16(22)3-2-14-4-6-19-7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyKLBOALGFGMJBSE-CRAIPNDOSA-N
MW347.42 g/mol
LogP0.51
Rot. Bonds7

About (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72893818) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72893818
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(C(=O)CCc3ccncc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H25N3O4/c1-25-9-8-20-10-15-11-21(13-18(15,12-20)17(23)24)16(22)3-2-14-4-6-19-7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,23,24)/t15-,18-/m1/s1
InChIKeyKLBOALGFGMJBSE-CRAIPNDOSA-N
XLogP0.51
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-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)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72893818) is (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@@H]2CN(C(=O)CCc3ccncc3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KLBOALGFGMJBSE-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-25-9-8-20-10-15-11-21(13-18(15,12-20)17(23)24)16(22)3-2-14-4-6-19-7-5-14/h4-7,15H,2-3,8-13H2,1H3,(H,23,24)/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72893818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).