4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

C17H23N3O4S — CID 92567657

IUPAC4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2cc(=O)nc3n2CCC3)C1
InChIInChI=1S/C17H23N3O4S/c21-16-9-14(20-7-2-4-15(20)18-16)12-3-1-6-19(10-12)17(22)13-5-8-25(23,24)11-13/h9,12-13H,1-8,10-11H2/t12-,13-/m1/s1
InChIKeyVIHSWTNCBLPESA-CHWSQXEVSA-N
MW365.46 g/mol
LogP0.33
Rot. Bonds2

About 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (PubChem CID 92567657) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
PubChem CID92567657
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2cc(=O)nc3n2CCC3)C1
InChIInChI=1S/C17H23N3O4S/c21-16-9-14(20-7-2-4-15(20)18-16)12-3-1-6-19(10-12)17(22)13-5-8-25(23,24)11-13/h9,12-13H,1-8,10-11H2/t12-,13-/m1/s1
InChIKeyVIHSWTNCBLPESA-CHWSQXEVSA-N
XLogP0.33
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one with MolForge

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Related Compounds

4-[(3R)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92607738
4-[(3S)-1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92607741
4-[(3S)-1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92567131
4-[1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 110217907
4-[(3R)-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92578288
4-[(3S)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92566228
4-[(3R)-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92563708
4-[1-(2-pyridin-2-ylacetyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 110217869
4-[(3S)-1-(5-ethyl-2,4-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92588150
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (CID 92567657) is 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is O=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](c2cc(=O)nc3n2CCC3)C1.
What is the InChIKey of 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The InChIKey is VIHSWTNCBLPESA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-16-9-14(20-7-2-4-15(20)18-16)12-3-1-6-19(10-12)17(22)13-5-8-25(23,24)11-13/h9,12-13H,1-8,10-11H2/t12-,13-/m1/s1.
What are the key properties of 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one has a molecular weight of 365.46 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 92567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).