tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H24INO4 — CID 140879292

IUPACtert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CI
InChIInChI=1S/C13H24INO4/c1-12(2,3)19-11(16)15-9(7-14)10(8-17-6)18-13(15,4)5/h9-10H,7-8H2,1-6H3/t9-,10-/m1/s1
InChIKeyGTSWRNMCHKQUKF-NXEZZACHSA-N
MW385.24 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 140879292) has the molecular formula C13H24INO4 and a molecular weight of 385.24 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID140879292
Molecular FormulaC13H24INO4
Molecular Weight385.24 g/mol
Exact Mass385.08
IUPAC Nametert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CI
InChIInChI=1S/C13H24INO4/c1-12(2,3)19-11(16)15-9(7-14)10(8-17-6)18-13(15,4)5/h9-10H,7-8H2,1-6H3/t9-,10-/m1/s1
InChIKeyGTSWRNMCHKQUKF-NXEZZACHSA-N
XLogP2.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5S)-5-(methoxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 140879238
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl 5-[3-(hydroxymethyl)oxiran-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 76513548
2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
CID 14237856
tert-butyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 134608089
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772280
tert-butyl (4R,5R)-4-[(cyclopropylcarbamoylamino)methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772282
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 86677501

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 140879292) is tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CI.
What is the InChIKey of tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GTSWRNMCHKQUKF-NXEZZACHSA-N. The full InChI is InChI=1S/C13H24INO4/c1-12(2,3)19-11(16)15-9(7-14)10(8-17-6)18-13(15,4)5/h9-10H,7-8H2,1-6H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 385.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 140879292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).