methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate

C13H18N2O6 — CID 101007052

IUPACmethyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CO)C[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O
InChIInChI=1S/C13H18N2O6/c1-7-5-15(12(20)14-10(7)18)8-3-9(17)13(4-8,6-16)11(19)21-2/h5,8-9,16-17H,3-4,6H2,1-2H3,(H,14,18,20)/t8-,9+,13-/m0/s1
InChIKeySGHWEXNWDHVKBT-RWEMILLDSA-N
MW298.30 g/mol
LogP-1.31
Rot. Bonds3

About methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate

methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate (PubChem CID 101007052) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate
PubChem CID101007052
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Namemethyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(CO)C[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O
InChIInChI=1S/C13H18N2O6/c1-7-5-15(12(20)14-10(7)18)8-3-9(17)13(4-8,6-16)11(19)21-2/h5,8-9,16-17H,3-4,6H2,1-2H3,(H,14,18,20)/t8-,9+,13-/m0/s1
InChIKeySGHWEXNWDHVKBT-RWEMILLDSA-N
XLogP-1.31
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
methyl 2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-3-carboxylate
CID 71082181
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-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46217900
1-[4-hydroxy-5-(hydroxymethyl)-5-methylthiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71317513
1-[(1S,3R)-3-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 10443092
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propanoyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333772
[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
CID 101119425
1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione
CID 177454956

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate (CID 101007052) is methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate is COC(=O)[C@]1(CO)C[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O.
What is the InChIKey of methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate?
The InChIKey is SGHWEXNWDHVKBT-RWEMILLDSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-7-5-15(12(20)14-10(7)18)8-3-9(17)13(4-8,6-16)11(19)21-2/h5,8-9,16-17H,3-4,6H2,1-2H3,(H,14,18,20)/t8-,9+,13-/m0/s1.
What are the key properties of methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate?
methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate has a molecular weight of 298.30 g/mol, XLogP of -1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-2-hydroxy-1-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 101007052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).