1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

C12H16ClN3O2 — CID 70755940

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
SMILESO=C(CCc1cc(Cl)no1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16ClN3O2/c13-11-5-9(18-15-11)1-2-12(17)16-4-3-8-6-14-7-10(8)16/h5,8,10,14H,1-4,6-7H2/t8-,10+/m0/s1
InChIKeyXJQWSEFIYAQBQH-WCBMZHEXSA-N
MW269.73 g/mol
LogP1.08
Rot. Bonds3

About 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one (PubChem CID 70755940) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
PubChem CID70755940
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
SMILESO=C(CCc1cc(Cl)no1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16ClN3O2/c13-11-5-9(18-15-11)1-2-12(17)16-4-3-8-6-14-7-10(8)16/h5,8,10,14H,1-4,6-7H2/t8-,10+/m0/s1
InChIKeyXJQWSEFIYAQBQH-WCBMZHEXSA-N
XLogP1.08
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one (CID 70755940) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one is O=C(CCc1cc(Cl)no1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one?
The InChIKey is XJQWSEFIYAQBQH-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-5-9(18-15-11)1-2-12(17)16-4-3-8-6-14-7-10(8)16/h5,8,10,14H,1-4,6-7H2/t8-,10+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one has a molecular weight of 269.73 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one is sourced from PubChem (CID 70755940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).