tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate

C13H21IO3 — CID 101236050

IUPACtert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]([C@@H](C)I)O1
InChIInChI=1S/C13H21IO3/c1-7-10(12(15)17-13(4,5)6)9(3)16-11(7)8(2)14/h7-8,11H,1-6H3/t7-,8-,11+/m1/s1
InChIKeyYSBAKMAGPHGHMV-XLDPMVHQSA-N
MW352.21 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate

tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 101236050) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
PubChem CID101236050
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Nametert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]([C@@H](C)I)O1
InChIInChI=1S/C13H21IO3/c1-7-10(12(15)17-13(4,5)6)9(3)16-11(7)8(2)14/h7-8,11H,1-6H3/t7-,8-,11+/m1/s1
InChIKeyYSBAKMAGPHGHMV-XLDPMVHQSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.46
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

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tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate (CID 101236050) is tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate is CC1=C(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]([C@@H](C)I)O1.
What is the InChIKey of tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is YSBAKMAGPHGHMV-XLDPMVHQSA-N. The full InChI is InChI=1S/C13H21IO3/c1-7-10(12(15)17-13(4,5)6)9(3)16-11(7)8(2)14/h7-8,11H,1-6H3/t7-,8-,11+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate?
tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 352.21 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(1R)-1-iodoethyl]-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 101236050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).