4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

C12H19N3O — CID 97053909

IUPAC4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H19N3O/c1-8-12(9(2)16-14-8)7-15-5-10-3-13-4-11(10)6-15/h10-11,13H,3-7H2,1-2H3/t10-,11+
InChIKeyUNBNMHQFDAVMGH-PHIMTYICSA-N
MW221.30 g/mol
LogP0.94
Rot. Bonds2

About 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 97053909) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID97053909
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H19N3O/c1-8-12(9(2)16-14-8)7-15-5-10-3-13-4-11(10)6-15/h10-11,13H,3-7H2,1-2H3/t10-,11+
InChIKeyUNBNMHQFDAVMGH-PHIMTYICSA-N
XLogP0.94
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

3,5-dimethyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-isoxazolecarboxamide
CID 2225560
[(2S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoropyrrolidin-2-yl]methanamine
CID 119030852
N,3,5-Trimethyl-4-isoxazolemethanamine
CID 23006353
1-((Dimethyl-1,2-oxazol-4-yl)methyl)piperazine dihydrochloride
CID 42933684
(3aR*,6aR*)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 50977850
N'-{(3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylsulfamide
CID 72936150
(2S,3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377322
4-[[(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97377666
(2R,3aR,6aR)-1-acetyl-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386187
1-[(Dimethyl-1,2-oxazol-4-yl)methyl]piperazine
CID 2772401
N-[(dimethyl-1,2-oxazol-4-yl)methyl]cyclopropanamine
CID 28780690
((Dimethyl-1,2-oxazol-4-yl)methyl)(methyl)amine hydrochloride
CID 45782718

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 97053909) is 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UNBNMHQFDAVMGH-PHIMTYICSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8-12(9(2)16-14-8)7-15-5-10-3-13-4-11(10)6-15/h10-11,13H,3-7H2,1-2H3/t10-,11+.
What are the key properties of 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 221.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 97053909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).