(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H31N3O4 — CID 133119223

IUPAC(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(CC(C)(C)CN3CCOCC3)C[C@@H]2C1=O
InChIInChI=1S/C18H31N3O4/c1-4-21-13-18(16(23)24)12-20(9-14(18)15(21)22)11-17(2,3)10-19-5-7-25-8-6-19/h14H,4-13H2,1-3H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyACFNXKVRHZPTOK-RDTXWAMCSA-N
MW353.46 g/mol
LogP0.21
Rot. Bonds6

About (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133119223) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133119223
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(CC(C)(C)CN3CCOCC3)C[C@@H]2C1=O
InChIInChI=1S/C18H31N3O4/c1-4-21-13-18(16(23)24)12-20(9-14(18)15(21)22)11-17(2,3)10-19-5-7-25-8-6-19/h14H,4-13H2,1-3H3,(H,23,24)/t14-,18-/m1/s1
InChIKeyACFNXKVRHZPTOK-RDTXWAMCSA-N
XLogP0.21
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-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-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133119223) is (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@]2(C(=O)O)CN(CC(C)(C)CN3CCOCC3)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ACFNXKVRHZPTOK-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-21-13-18(16(23)24)12-20(9-14(18)15(21)22)11-17(2,3)10-19-5-7-25-8-6-19/h14H,4-13H2,1-3H3,(H,23,24)/t14-,18-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).