[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate

C18H20N2O5 — CID 101119425

IUPAC[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
SMILESCc1cn([C@H]2C[C@@H](CO)[C@H](OC(=O)c3ccccc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O5/c1-11-9-20(18(24)19-16(11)22)14-7-13(10-21)15(8-14)25-17(23)12-5-3-2-4-6-12/h2-6,9,13-15,21H,7-8,10H2,1H3,(H,19,22,24)/t13-,14-,15+/m0/s1
InChIKeyPMNNNVPZOVVIPS-SOUVJXGZSA-N
MW344.37 g/mol
LogP1.01
Rot. Bonds4

About [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate

[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate (PubChem CID 101119425) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
PubChem CID101119425
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
SMILESCc1cn([C@H]2C[C@@H](CO)[C@H](OC(=O)c3ccccc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O5/c1-11-9-20(18(24)19-16(11)22)14-7-13(10-21)15(8-14)25-17(23)12-5-3-2-4-6-12/h2-6,9,13-15,21H,7-8,10H2,1H3,(H,19,22,24)/t13-,14-,15+/m0/s1
InChIKeyPMNNNVPZOVVIPS-SOUVJXGZSA-N
XLogP1.01
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate with MolForge

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Related Compounds

[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
1-[(1R,4R)-3-(18F)fluoro-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 158344832
[(3S,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] benzoate
CID 129172697
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
CID 10961801
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
1-[(1R,3S,4R)-3-methoxy-4-(methoxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 122493318
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate?
The IUPAC name of [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate (CID 101119425) is [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate?
The canonical SMILES for [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate is Cc1cn([C@H]2C[C@@H](CO)[C@H](OC(=O)c3ccccc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate?
The InChIKey is PMNNNVPZOVVIPS-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-9-20(18(24)19-16(11)22)14-7-13(10-21)15(8-14)25-17(23)12-5-3-2-4-6-12/h2-6,9,13-15,21H,7-8,10H2,1H3,(H,19,22,24)/t13-,14-,15+/m0/s1.
What are the key properties of [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate?
[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate has a molecular weight of 344.37 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate is sourced from PubChem (CID 101119425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).