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

C15H22N4O3 — CID 50966451

IUPAC(3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cncc1CN1C[C@@H]2CN(C(C)=O)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H22N4O3/c1-3-18-10-16-4-13(18)7-17-5-12-6-19(11(2)20)9-15(12,8-17)14(21)22/h4,10,12H,3,5-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyDDZFNEJGMPKLMT-IUODEOHRSA-N
MW306.37 g/mol
LogP0.27
Rot. Bonds4

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

(3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50966451) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50966451
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cncc1CN1C[C@@H]2CN(C(C)=O)C[C@]2(C(=O)O)C1
InChIInChI=1S/C15H22N4O3/c1-3-18-10-16-4-13(18)7-17-5-12-6-19(11(2)20)9-15(12,8-17)14(21)22/h4,10,12H,3,5-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyDDZFNEJGMPKLMT-IUODEOHRSA-N
XLogP0.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-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-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50966451) is (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCn1cncc1CN1C[C@@H]2CN(C(C)=O)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DDZFNEJGMPKLMT-IUODEOHRSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-3-18-10-16-4-13(18)7-17-5-12-6-19(11(2)20)9-15(12,8-17)14(21)22/h4,10,12H,3,5-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50966451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).