[(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate

C23H33FN2O6 — CID 156903577

IUPAC[(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](OC(=O)C(C)(C)C)[C@@]1(CF)COC(=O)C(C)(C)C
InChIInChI=1S/C23H33FN2O6/c1-13-10-26(20(30)25-17(13)27)15-9-16(32-19(29)22(6,7)8)23(11-24,14(15)2)12-31-18(28)21(3,4)5/h10,15-16H,2,9,11-12H2,1,3-8H3,(H,25,27,30)/t15-,16-,23-/m0/s1
InChIKeyNYXFAHHECGBORL-KXNSMUHISA-N
MW452.52 g/mol
LogP2.85
Rot. Bonds5

About [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate

[(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate (PubChem CID 156903577) has the molecular formula C23H33FN2O6 and a molecular weight of 452.52 g/mol. Its IUPAC name is [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate
PubChem CID156903577
Molecular FormulaC23H33FN2O6
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name[(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](OC(=O)C(C)(C)C)[C@@]1(CF)COC(=O)C(C)(C)C
InChIInChI=1S/C23H33FN2O6/c1-13-10-26(20(30)25-17(13)27)15-9-16(32-19(29)22(6,7)8)23(11-24,14(15)2)12-31-18(28)21(3,4)5/h10,15-16H,2,9,11-12H2,1,3-8H3,(H,25,27,30)/t15-,16-,23-/m0/s1
InChIKeyNYXFAHHECGBORL-KXNSMUHISA-N
XLogP2.85
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trifluoromethyl)oxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 15451654
[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] 2,2-dimethylpropanoate
CID 10978846
1-[2-fluoro-4-hydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-5-methylpyrimidine-2,4-dione
CID 59753793
[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10864192
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 46899861
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate (CID 156903577) is [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate is C=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](OC(=O)C(C)(C)C)[C@@]1(CF)COC(=O)C(C)(C)C.
What is the InChIKey of [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
The InChIKey is NYXFAHHECGBORL-KXNSMUHISA-N. The full InChI is InChI=1S/C23H33FN2O6/c1-13-10-26(20(30)25-17(13)27)15-9-16(32-19(29)22(6,7)8)23(11-24,14(15)2)12-31-18(28)21(3,4)5/h10,15-16H,2,9,11-12H2,1,3-8H3,(H,25,27,30)/t15-,16-,23-/m0/s1.
What are the key properties of [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
[(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate has a molecular weight of 452.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-5-(2,2-dimethylpropanoyloxy)-1-(fluoromethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 156903577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).