ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate

C14H21N2O3+ — CID 140917666

IUPACethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=[NH+]C(=O)N[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-5,10-12H,3,6-8H2,1-2H3,(H,16,18)/p+1/t10-,11+,12+/m1/s1
InChIKeyKDRSGAGMGMXZSX-WOPDTQHZSA-O
MW265.33 g/mol
LogP0.16
Rot. Bonds3

About ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate

ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate (PubChem CID 140917666) has the molecular formula C14H21N2O3+ and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate
PubChem CID140917666
Molecular FormulaC14H21N2O3+
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=[NH+]C(=O)N[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-5,10-12H,3,6-8H2,1-2H3,(H,16,18)/p+1/t10-,11+,12+/m1/s1
InChIKeyKDRSGAGMGMXZSX-WOPDTQHZSA-O
XLogP0.16
TPSA69.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate?
The IUPAC name of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate (CID 140917666) is ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate.
What is the SMILES notation for ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate?
The canonical SMILES for ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate is CCOC(=O)[C@H]1C(C)=[NH+]C(=O)N[C@H]1[C@@H]1CC=CCC1.
What is the InChIKey of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate?
The InChIKey is KDRSGAGMGMXZSX-WOPDTQHZSA-O. The full InChI is InChI=1S/C14H20N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-5,10-12H,3,6-8H2,1-2H3,(H,16,18)/p+1/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate?
ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-3-ium-5-carboxylate is sourced from PubChem (CID 140917666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).