[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate

C24H23N3O5 — CID 101025750

IUPAC[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
SMILESO=C(Nc1ccn([C@@H]2C[C@H](CO)[C@H]2COC(=O)c2ccccc2)c(=O)n1)c1ccccc1
InChIInChI=1S/C24H23N3O5/c28-14-18-13-20(19(18)15-32-23(30)17-9-5-2-6-10-17)27-12-11-21(26-24(27)31)25-22(29)16-7-3-1-4-8-16/h1-12,18-20,28H,13-15H2,(H,25,26,29,31)/t18-,19-,20-/m1/s1
InChIKeyHHASITLLVBHIHZ-VAMGGRTRSA-N
MW433.46 g/mol
LogP2.52
Rot. Bonds7

About [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate

[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate (PubChem CID 101025750) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
PubChem CID101025750
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
SMILESO=C(Nc1ccn([C@@H]2C[C@H](CO)[C@H]2COC(=O)c2ccccc2)c(=O)n1)c1ccccc1
InChIInChI=1S/C24H23N3O5/c28-14-18-13-20(19(18)15-32-23(30)17-9-5-2-6-10-17)27-12-11-21(26-24(27)31)25-22(29)16-7-3-1-4-8-16/h1-12,18-20,28H,13-15H2,(H,25,26,29,31)/t18-,19-,20-/m1/s1
InChIKeyHHASITLLVBHIHZ-VAMGGRTRSA-N
XLogP2.52
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate with MolForge

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Related Compounds

[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)thiolan-3-yl] benzoate
CID 130297988
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate?
The IUPAC name of [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate (CID 101025750) is [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate?
The canonical SMILES for [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate is O=C(Nc1ccn([C@@H]2C[C@H](CO)[C@H]2COC(=O)c2ccccc2)c(=O)n1)c1ccccc1.
What is the InChIKey of [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate?
The InChIKey is HHASITLLVBHIHZ-VAMGGRTRSA-N. The full InChI is InChI=1S/C24H23N3O5/c28-14-18-13-20(19(18)15-32-23(30)17-9-5-2-6-10-17)27-12-11-21(26-24(27)31)25-22(29)16-7-3-1-4-8-16/h1-12,18-20,28H,13-15H2,(H,25,26,29,31)/t18-,19-,20-/m1/s1.
What are the key properties of [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate?
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate has a molecular weight of 433.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate is sourced from PubChem (CID 101025750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).