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

C18H28N4O2 — CID 50948175

IUPAC(3aR,6aR)-5-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cncc1CN1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N4O2/c1-2-21-13-19-7-16(21)10-20-8-14-9-22(15-5-3-4-6-15)12-18(14,11-20)17(23)24/h7,13-15H,2-6,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyUXPFPGLLEMDPPO-RDTXWAMCSA-N
MW332.45 g/mol
LogP1.66
Rot. Bonds5

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

(3aR,6aR)-5-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50948175) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclopentyl-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-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50948175
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(3aR,6aR)-5-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cncc1CN1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N4O2/c1-2-21-13-19-7-16(21)10-20-8-14-9-22(15-5-3-4-6-15)12-18(14,11-20)17(23)24/h7,13-15H,2-6,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyUXPFPGLLEMDPPO-RDTXWAMCSA-N
XLogP1.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50948175) is (3aR,6aR)-5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UXPFPGLLEMDPPO-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-21-13-19-7-16(21)10-20-8-14-9-22(15-5-3-4-6-15)12-18(14,11-20)17(23)24/h7,13-15H,2-6,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-cyclopentyl-2-[(3-ethylimidazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-cyclopentyl-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 332.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyclopentyl-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 50948175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).