trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate

C8H13IO2 — CID 11065423

IUPACtrans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]1I
InChIInChI=1S/C8H13IO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyNRSKTVCKDNVIEC-RNFRBKRXSA-N
MW268.09 g/mol
LogP2.15
Rot. Bonds2

About trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate

trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate (PubChem CID 11065423) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate
PubChem CID11065423
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Nametrans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]1I
InChIInChI=1S/C8H13IO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyNRSKTVCKDNVIEC-RNFRBKRXSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate (CID 11065423) is trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H]1I.
What is the InChIKey of trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
The InChIKey is NRSKTVCKDNVIEC-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13IO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate has a molecular weight of 268.09 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-iodocyclopentane-1-carboxylate is sourced from PubChem (CID 11065423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).