dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C12H23N3O2 — CID 135232876

IUPACdimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)N1C[C@H]2CN(C(=O)ON(C)C)C[C@H]2C1
InChIInChI=1S/C12H23N3O2/c1-9(2)14-5-10-7-15(8-11(10)6-14)12(16)17-13(3)4/h9-11H,5-8H2,1-4H3/t10-,11+
InChIKeyPBSQOXMEFUFYDG-PHIMTYICSA-N
MW241.33 g/mol
LogP0.87
Rot. Bonds2

About dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 135232876) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namedimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID135232876
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namedimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)N1C[C@H]2CN(C(=O)ON(C)C)C[C@H]2C1
InChIInChI=1S/C12H23N3O2/c1-9(2)14-5-10-7-15(8-11(10)6-14)12(16)17-13(3)4/h9-11H,5-8H2,1-4H3/t10-,11+
InChIKeyPBSQOXMEFUFYDG-PHIMTYICSA-N
XLogP0.87
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-ol
CID 98053860
propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 79410861
propan-2-yl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 106668534
ethyl N-methyl-N-(1-propan-2-ylazetidin-3-yl)carbamate
CID 146427373
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
(3-methyl-1-bicyclo[1.1.1]pentanyl)-[4-(1-propan-2-ylazetidin-3-yl)piperidin-1-yl]methanone
CID 177087652
(1R,5R)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98053872
4-(dimethylamino)-1-propan-2-ylpyrrolidin-3-ol
CID 130191633
2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid
CID 54960108
(1-propan-2-ylazetidin-3-yl) (2S)-2-amino-3-methylbutanoate
CID 58029614
methyl (3aS,6aR)-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 143839287
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151

Frequently Asked Questions

What is the IUPAC name of dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 135232876) is dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)N1C[C@H]2CN(C(=O)ON(C)C)C[C@H]2C1.
What is the InChIKey of dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is PBSQOXMEFUFYDG-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9(2)14-5-10-7-15(8-11(10)6-14)12(16)17-13(3)4/h9-11H,5-8H2,1-4H3/t10-,11+.
What are the key properties of dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino (3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 135232876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).