4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one

C16H20N4O5 — CID 167757670

IUPAC4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one
SMILESCC(=O)N1CC(C(=O)N2C[C@H]3CN(C(=O)c4coc(=O)[nH]4)C[C@H]3C2)C1
InChIInChI=1S/C16H20N4O5/c1-9(21)18-6-12(7-18)14(22)19-2-10-4-20(5-11(10)3-19)15(23)13-8-25-16(24)17-13/h8,10-12H,2-7H2,1H3,(H,17,24)/t10-,11+
InChIKeyUBJKHDANGZVFTN-PHIMTYICSA-N
MW348.36 g/mol
LogP-1.02
Rot. Bonds2

About 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one

4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one (PubChem CID 167757670) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one
PubChem CID167757670
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one
SMILESCC(=O)N1CC(C(=O)N2C[C@H]3CN(C(=O)c4coc(=O)[nH]4)C[C@H]3C2)C1
InChIInChI=1S/C16H20N4O5/c1-9(21)18-6-12(7-18)14(22)19-2-10-4-20(5-11(10)3-19)15(23)13-8-25-16(24)17-13/h8,10-12H,2-7H2,1H3,(H,17,24)/t10-,11+
InChIKeyUBJKHDANGZVFTN-PHIMTYICSA-N
XLogP-1.02
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one (CID 167757670) is 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one is CC(=O)N1CC(C(=O)N2C[C@H]3CN(C(=O)c4coc(=O)[nH]4)C[C@H]3C2)C1.
What is the InChIKey of 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one?
The InChIKey is UBJKHDANGZVFTN-PHIMTYICSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-9(21)18-6-12(7-18)14(22)19-2-10-4-20(5-11(10)3-19)15(23)13-8-25-16(24)17-13/h8,10-12H,2-7H2,1H3,(H,17,24)/t10-,11+.
What are the key properties of 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one?
4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one has a molecular weight of 348.36 g/mol, XLogP of -1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2-(1-acetylazetidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 167757670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).