methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate

C14H18N2O6 — CID 14410821

IUPACmethyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(C2CC(O)C(CO)C2)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O6/c1-22-12(19)3-2-8-6-16(14(21)15-13(8)20)10-4-9(7-17)11(18)5-10/h2-3,6,9-11,17-18H,4-5,7H2,1H3,(H,15,20,21)/b3-2+
InChIKeyUBQVCSXZWMPOMN-NSCUHMNNSA-N
MW310.31 g/mol
LogP-0.97
Rot. Bonds4

About methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate (PubChem CID 14410821) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
PubChem CID14410821
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Namemethyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn(C2CC(O)C(CO)C2)c(=O)[nH]c1=O
InChIInChI=1S/C14H18N2O6/c1-22-12(19)3-2-8-6-16(14(21)15-13(8)20)10-4-9(7-17)11(18)5-10/h2-3,6,9-11,17-18H,4-5,7H2,1H3,(H,15,20,21)/b3-2+
InChIKeyUBQVCSXZWMPOMN-NSCUHMNNSA-N
XLogP-0.97
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate (CID 14410821) is methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1cn(C2CC(O)C(CO)C2)c(=O)[nH]c1=O.
What is the InChIKey of methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The InChIKey is UBQVCSXZWMPOMN-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-22-12(19)3-2-8-6-16(14(21)15-13(8)20)10-4-9(7-17)11(18)5-10/h2-3,6,9-11,17-18H,4-5,7H2,1H3,(H,15,20,21)/b3-2+.
What are the key properties of methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate has a molecular weight of 310.31 g/mol, XLogP of -0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 14410821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).