ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate

C13H16N2O4 — CID 40596145

IUPACethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18)/t10-/m1/s1
InChIKeyYXWJJAKUJBSOQB-SNVBAGLBSA-N
MW264.28 g/mol
LogP0.75
Rot. Bonds3

About ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate

ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate (PubChem CID 40596145) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
PubChem CID40596145
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](n2ccc(=O)[nH]c2=O)CC1
InChIInChI=1S/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18)/t10-/m1/s1
InChIKeyYXWJJAKUJBSOQB-SNVBAGLBSA-N
XLogP0.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-1-cyclohexene-1-carboxylate
CID 372969
Ethyl 4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
CID 4262048
Ethyl 4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
CID 10588638
ethyl (4R)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
CID 40596144
Ethyl 4-(2,4-dioxo-1,3-diazinan-1-yl)cyclohexene-1-carboxylate
CID 78347012
ethyl (4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
CID 101708036
ethyl (4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate
CID 101708037

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate (CID 40596145) is ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate is CCOC(=O)C1=CC[C@@H](n2ccc(=O)[nH]c2=O)CC1.
What is the InChIKey of ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
The InChIKey is YXWJJAKUJBSOQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18)/t10-/m1/s1.
What are the key properties of ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate?
ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2,4-dioxopyrimidin-1-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 40596145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).