(3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C16H27N3O4 — CID 56912722

IUPAC(3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCC(C)(CN1CCOCC1)CN1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H27N3O4/c1-15(2,9-18-3-5-23-6-4-18)10-19-7-12-13(20)17-8-16(12,11-19)14(21)22/h12H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12-,16+/m0/s1
InChIKeyGTBZWENPVOKUEV-BLLLJJGKSA-N
MW325.41 g/mol
LogP-0.52
Rot. Bonds5

About (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56912722) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56912722
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCC(C)(CN1CCOCC1)CN1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H27N3O4/c1-15(2,9-18-3-5-23-6-4-18)10-19-7-12-13(20)17-8-16(12,11-19)14(21)22/h12H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12-,16+/m0/s1
InChIKeyGTBZWENPVOKUEV-BLLLJJGKSA-N
XLogP-0.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aS)-5-[3-(dimethylamino)-2,2-dimethylpropyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 133114639
(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
(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56886108
(3S)-3-benzyl-4-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperazin-2-one
CID 77093362
4-[(3R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 97194980
(3aS,6aR)-5-[(2-butyl-1H-imidazol-5-yl)methyl]-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56885703
(3aS,6aR)-2-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809012
(3R,4R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)-4-fluoropyrrolidin-3-ol
CID 131925527
N,N-bis(2,2-dimethyl-3-morpholin-4-ylpropyl)acetamide
CID 100937943
4-(2,2-dimethyl-3-morpholin-4-ylpropyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70787841
4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2,2-dimethylpropyl]morpholine;dihydrochloride
CID 154906481
4-[3-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropyl]morpholine;dihydrochloride
CID 154906371

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56912722) is (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CC(C)(CN1CCOCC1)CN1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is GTBZWENPVOKUEV-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-15(2,9-18-3-5-23-6-4-18)10-19-7-12-13(20)17-8-16(12,11-19)14(21)22/h12H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56912722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).