ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate

C8H13IO3 — CID 15425786

IUPACethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CI)O1
InChIInChI=1S/C8H13IO3/c1-2-11-8(10)7-4-3-6(5-9)12-7/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyPNHSDACKEZAEIU-RQJHMYQMSA-N
MW284.09 g/mol
LogP1.53
Rot. Bonds3

About ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate

ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate (PubChem CID 15425786) has the molecular formula C8H13IO3 and a molecular weight of 284.09 g/mol. Its IUPAC name is ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate
PubChem CID15425786
Molecular FormulaC8H13IO3
Molecular Weight284.09 g/mol
Exact Mass283.99
IUPAC Nameethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](CI)O1
InChIInChI=1S/C8H13IO3/c1-2-11-8(10)7-4-3-6(5-9)12-7/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyPNHSDACKEZAEIU-RQJHMYQMSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
2-ethyl-5-(iodomethyl)oxolane
CID 130582736
methyl (2S)-5-(hydroxymethyl)oxolane-2-carboxylate
CID 143037549
2-(2-methoxyethoxy)ethyl 5-(aminomethyl)oxolane-2-carboxylate
CID 104563407
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl 4-aminooxane-2-carboxylate
CID 131498894
ethyl (2R,4S)-4-aminooxane-2-carboxylate
CID 170901195
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11140993
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate (CID 15425786) is ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate is CCOC(=O)[C@@H]1CC[C@H](CI)O1.
What is the InChIKey of ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate?
The InChIKey is PNHSDACKEZAEIU-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13IO3/c1-2-11-8(10)7-4-3-6(5-9)12-7/h6-7H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate?
ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate has a molecular weight of 284.09 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-(iodomethyl)oxolane-2-carboxylate is sourced from PubChem (CID 15425786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).