dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one

C19H24N2O8 — CID 157323344

IUPACdimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
SMILESCOC(=O)C(C(=O)OC)C1CCCC1=O.O=C1CCCC1c1c(O)nc[nH]c1=O
InChIInChI=1S/C10H14O5.C9H10N2O3/c1-14-9(12)8(10(13)15-2)6-4-3-5-7(6)11;12-6-3-1-2-5(6)7-8(13)10-4-11-9(7)14/h6,8H,3-5H2,1-2H3;4-5H,1-3H2,(H2,10,11,13,14)
InChIKeyBEKUSIBWEJJATM-UHFFFAOYSA-N
MW408.41 g/mol
LogP0.63
Rot. Bonds4

About dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one

dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one (PubChem CID 157323344) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Namedimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
PubChem CID157323344
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Namedimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
SMILESCOC(=O)C(C(=O)OC)C1CCCC1=O.O=C1CCCC1c1c(O)nc[nH]c1=O
InChIInChI=1S/C10H14O5.C9H10N2O3/c1-14-9(12)8(10(13)15-2)6-4-3-5-7(6)11;12-6-3-1-2-5(6)7-8(13)10-4-11-9(7)14/h6,8H,3-5H2,1-2H3;4-5H,1-3H2,(H2,10,11,13,14)
InChIKeyBEKUSIBWEJJATM-UHFFFAOYSA-N
XLogP0.63
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one
CID 86708082
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 86315618
dimethyl 2-[(2E)-2-ethylidenecyclopentyl]propanedioate
CID 12815449
methyl 2-(2-oxocycloheptyl)propanoate
CID 70625293
methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate
CID 97036868
dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
CID 102585312
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
5-hydroxy-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 136501496
3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
CID 10264296
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylate
CID 136989704
dimethyl 2-(3-methylcyclohex-2-en-1-yl)propanedioate
CID 71399274

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one?
The IUPAC name of dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one (CID 157323344) is dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one.
What is the SMILES notation for dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one?
The canonical SMILES for dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one is COC(=O)C(C(=O)OC)C1CCCC1=O.O=C1CCCC1c1c(O)nc[nH]c1=O.
What is the InChIKey of dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one?
The InChIKey is BEKUSIBWEJJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C9H10N2O3/c1-14-9(12)8(10(13)15-2)6-4-3-5-7(6)11;12-6-3-1-2-5(6)7-8(13)10-4-11-9(7)14/h6,8H,3-5H2,1-2H3;4-5H,1-3H2,(H2,10,11,13,14).
What are the key properties of dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one?
dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one has a molecular weight of 408.41 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxocyclopentyl)propanedioate;4-hydroxy-5-(2-oxocyclopentyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 157323344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).