ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate

C12H14IN3O5 — CID 7038294

IUPACethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
SMILESCCOC(=O)[C@@H](N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H14IN3O5/c1-2-21-11(19)10(15-5-3-4-8(15)17)16-6-7(13)9(18)14-12(16)20/h6,10H,2-5H2,1H3,(H,14,18,20)/t10-/m0/s1
InChIKeyRDWUEDLTTMOXHA-JTQLQIEISA-N
MW407.16 g/mol
LogP-0.17
Rot. Bonds4

About ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate

ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate (PubChem CID 7038294) has the molecular formula C12H14IN3O5 and a molecular weight of 407.16 g/mol. Its IUPAC name is ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
PubChem CID7038294
Molecular FormulaC12H14IN3O5
Molecular Weight407.16 g/mol
Exact Mass407.00
IUPAC Nameethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate
SMILESCCOC(=O)[C@@H](N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H14IN3O5/c1-2-21-11(19)10(15-5-3-4-8(15)17)16-6-7(13)9(18)14-12(16)20/h6,10H,2-5H2,1H3,(H,14,18,20)/t10-/m0/s1
InChIKeyRDWUEDLTTMOXHA-JTQLQIEISA-N
XLogP-0.17
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
The IUPAC name of ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate (CID 7038294) is ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
The canonical SMILES for ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate is CCOC(=O)[C@@H](N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
The InChIKey is RDWUEDLTTMOXHA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14IN3O5/c1-2-21-11(19)10(15-5-3-4-8(15)17)16-6-7(13)9(18)14-12(16)20/h6,10H,2-5H2,1H3,(H,14,18,20)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate?
ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate has a molecular weight of 407.16 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-(2-oxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 7038294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).