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

C9H13F3N2O — CID 43594632

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)3-8(15)14-2-1-6-4-13-5-7(6)14/h6-7,13H,1-5H2/t6-,7+/m0/s1
InChIKeyKUHPRPRVOFDZCU-NKWVEPMBSA-N
MW222.21 g/mol
LogP0.76
Rot. Bonds1

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 43594632) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID43594632
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)3-8(15)14-2-1-6-4-13-5-7(6)14/h6-7,13H,1-5H2/t6-,7+/m0/s1
InChIKeyKUHPRPRVOFDZCU-NKWVEPMBSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-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]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one (CID 43594632) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-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]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)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]-3,3,3-trifluoropropan-1-one?
The InChIKey is KUHPRPRVOFDZCU-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)3-8(15)14-2-1-6-4-13-5-7(6)14/h6-7,13H,1-5H2/t6-,7+/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]-3,3,3-trifluoropropan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 222.21 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 43594632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).