2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone

C13H20F2N2O — CID 114226504

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone
SMILESO=C(C1CCCC(F)(F)C1)N1CC2CNCC2C1
InChIInChI=1S/C13H20F2N2O/c14-13(15)3-1-2-9(4-13)12(18)17-7-10-5-16-6-11(10)8-17/h9-11,16H,1-8H2
InChIKeyCVIYBCIKOIXXRC-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.49
Rot. Bonds1

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone (PubChem CID 114226504) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone
PubChem CID114226504
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone
SMILESO=C(C1CCCC(F)(F)C1)N1CC2CNCC2C1
InChIInChI=1S/C13H20F2N2O/c14-13(15)3-1-2-9(4-13)12(18)17-7-10-5-16-6-11(10)8-17/h9-11,16H,1-8H2
InChIKeyCVIYBCIKOIXXRC-UHFFFAOYSA-N
XLogP1.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499777
[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499772
(3,3-difluorocyclohexyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 114226093
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226669
[4-(1-chloroethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226677
[2-(aminomethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226481
(3,3-difluorocyclopentyl)-(3-fluoro-4-propan-2-ylpyrrolidin-1-yl)methanone
CID 153329609
2-chloro-1-(3,3-difluorocyclohexyl)ethanone
CID 130487880
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 129373572
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone
CID 79155027
(4,4-difluoropiperidin-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 154582456
3,3-difluoro-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 130487789

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone (CID 114226504) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone is O=C(C1CCCC(F)(F)C1)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone?
The InChIKey is CVIYBCIKOIXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c14-13(15)3-1-2-9(4-13)12(18)17-7-10-5-16-6-11(10)8-17/h9-11,16H,1-8H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone has a molecular weight of 258.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone is sourced from PubChem (CID 114226504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).