methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate

C7H12INO3 — CID 101024617

IUPACmethyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](I)[C@H]1OC
InChIInChI=1S/C7H12INO3/c1-11-6-5(8)3-4-9(6)7(10)12-2/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyBQGVBAFCOWGABS-NTSWFWBYSA-N
MW285.08 g/mol
LogP1.23
Rot. Bonds1

About methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate

methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate (PubChem CID 101024617) has the molecular formula C7H12INO3 and a molecular weight of 285.08 g/mol. Its IUPAC name is methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate
PubChem CID101024617
Molecular FormulaC7H12INO3
Molecular Weight285.08 g/mol
Exact Mass284.99
IUPAC Namemethyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](I)[C@H]1OC
InChIInChI=1S/C7H12INO3/c1-11-6-5(8)3-4-9(6)7(10)12-2/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyBQGVBAFCOWGABS-NTSWFWBYSA-N
XLogP1.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate (CID 101024617) is methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](I)[C@H]1OC.
What is the InChIKey of methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate?
The InChIKey is BQGVBAFCOWGABS-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12INO3/c1-11-6-5(8)3-4-9(6)7(10)12-2/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate?
methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate has a molecular weight of 285.08 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-iodo-2-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 101024617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).