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

C7H11IO2 — CID 148623856

IUPACtrans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1I
InChIInChI=1S/C7H11IO2/c1-10-7(9)5-3-2-4-6(5)8/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyNGUPZJPSNRFYKV-PHDIDXHHSA-N
MW254.07 g/mol
LogP1.76
Rot. Bonds1

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

trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate (PubChem CID 148623856) has the molecular formula C7H11IO2 and a molecular weight of 254.07 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate
PubChem CID148623856
Molecular FormulaC7H11IO2
Molecular Weight254.07 g/mol
Exact Mass253.98
IUPAC Nametrans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1I
InChIInChI=1S/C7H11IO2/c1-10-7(9)5-3-2-4-6(5)8/h5-6H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyNGUPZJPSNRFYKV-PHDIDXHHSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.07
LogP ≤ 51.76
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-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate (CID 148623856) is trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1I.
What is the InChIKey of trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
The InChIKey is NGUPZJPSNRFYKV-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H11IO2/c1-10-7(9)5-3-2-4-6(5)8/h5-6H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate?
trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate has a molecular weight of 254.07 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-iodocyclopentane-1-carboxylate is sourced from PubChem (CID 148623856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).