(3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H20FN3O2S — CID 131685115

IUPAC(3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)C4(F)CCC4)C[C@@H]3C2=O)cs1
InChIInChI=1S/C16H20FN3O2S/c1-10-18-12(9-23-10)7-19-5-11-6-20(8-13(11)14(19)21)15(22)16(17)3-2-4-16/h9,11,13H,2-8H2,1H3/t11-,13+/m1/s1
InChIKeyDLHHNJAXCVEIGS-YPMHNXCESA-N
MW337.42 g/mol
LogP1.76
Rot. Bonds3

About (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131685115) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131685115
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name(3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)C4(F)CCC4)C[C@@H]3C2=O)cs1
InChIInChI=1S/C16H20FN3O2S/c1-10-18-12(9-23-10)7-19-5-11-6-20(8-13(11)14(19)21)15(22)16(17)3-2-4-16/h9,11,13H,2-8H2,1H3/t11-,13+/m1/s1
InChIKeyDLHHNJAXCVEIGS-YPMHNXCESA-N
XLogP1.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131685115) is (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1nc(CN2C[C@@H]3CN(C(=O)C4(F)CCC4)C[C@@H]3C2=O)cs1.
What is the InChIKey of (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is DLHHNJAXCVEIGS-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-10-18-12(9-23-10)7-19-5-11-6-20(8-13(11)14(19)21)15(22)16(17)3-2-4-16/h9,11,13H,2-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 337.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(1-fluorocyclobutanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).