1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione

C20H19FN2O5 — CID 164941062

IUPAC1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
SMILESCC1(C)OC2[C@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C=C(CF)[C@@H]2O1
InChIInChI=1S/C20H19FN2O5/c1-20(2)27-16-13(11-21)10-14(17(16)28-20)22-9-8-15(24)23(19(22)26)18(25)12-6-4-3-5-7-12/h3-10,14,16-17H,11H2,1-2H3/t14-,16+,17?/m1/s1
InChIKeyPXIWQLWRQODDOV-UMFITKPXSA-N
MW386.38 g/mol
LogP1.67
Rot. Bonds3

About 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione

1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione (PubChem CID 164941062) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
PubChem CID164941062
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Name1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
SMILESCC1(C)OC2[C@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C=C(CF)[C@@H]2O1
InChIInChI=1S/C20H19FN2O5/c1-20(2)27-16-13(11-21)10-14(17(16)28-20)22-9-8-15(24)23(19(22)26)18(25)12-6-4-3-5-7-12/h3-10,14,16-17H,11H2,1-2H3/t14-,16+,17?/m1/s1
InChIKeyPXIWQLWRQODDOV-UMFITKPXSA-N
XLogP1.67
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione with MolForge

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Related Compounds

3-benzoyl-1-[5-fluoro-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 91030452
1-[(3aR,6R,6aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoyl-5-bromopyrimidine-2,4-dione
CID 11477897
1-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-phenylmethoxypyridin-2-one
CID 15928304
3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
CID 25267898
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenacylpyrimidine-2,4-dione
CID 11350168
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
CID 102372543
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 10071574
3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal
CID 170428858
[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
CID 11037840

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione (CID 164941062) is 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione is CC1(C)OC2[C@H](n3ccc(=O)n(C(=O)c4ccccc4)c3=O)C=C(CF)[C@@H]2O1.
What is the InChIKey of 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione?
The InChIKey is PXIWQLWRQODDOV-UMFITKPXSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-20(2)27-16-13(11-21)10-14(17(16)28-20)22-9-8-15(24)23(19(22)26)18(25)12-6-4-3-5-7-12/h3-10,14,16-17H,11H2,1-2H3/t14-,16+,17?/m1/s1.
What are the key properties of 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione?
1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione has a molecular weight of 386.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione is sourced from PubChem (CID 164941062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).