ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate

C12H13I2NO3 — CID 67962604

IUPACethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(O)(C#CI)C#CI
InChIInChI=1S/C12H13I2NO3/c1-2-18-11(16)15-9-3-4-10(15)12(17,5-7-13)6-8-14/h10,17H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyUZSNQWUGIFTNNB-JTQLQIEISA-N
MW473.05 g/mol
LogP2.13
Rot. Bonds2

About ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate

ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate (PubChem CID 67962604) has the molecular formula C12H13I2NO3 and a molecular weight of 473.05 g/mol. Its IUPAC name is ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate
PubChem CID67962604
Molecular FormulaC12H13I2NO3
Molecular Weight473.05 g/mol
Exact Mass472.90
IUPAC Nameethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(O)(C#CI)C#CI
InChIInChI=1S/C12H13I2NO3/c1-2-18-11(16)15-9-3-4-10(15)12(17,5-7-13)6-8-14/h10,17H,2-4,9H2,1H3/t10-/m0/s1
InChIKeyUZSNQWUGIFTNNB-JTQLQIEISA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.05
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate (CID 67962604) is ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC[C@H]1C(O)(C#CI)C#CI.
What is the InChIKey of ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is UZSNQWUGIFTNNB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13I2NO3/c1-2-18-11(16)15-9-3-4-10(15)12(17,5-7-13)6-8-14/h10,17H,2-4,9H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate?
ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 473.05 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67962604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).