tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C13H22INO4 — CID 170914934

IUPACtert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCOCC12COC(CI)(CN1C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H22INO4/c1-11(2,3)19-10(16)15-7-13(6-14)5-12(15,8-17-4)9-18-13/h5-9H2,1-4H3
InChIKeyNECWKVBGZAAOJZ-UHFFFAOYSA-N
MW383.23 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 170914934) has the molecular formula C13H22INO4 and a molecular weight of 383.23 g/mol. Its IUPAC name is tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID170914934
Molecular FormulaC13H22INO4
Molecular Weight383.23 g/mol
Exact Mass383.06
IUPAC Nametert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCOCC12COC(CI)(CN1C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H22INO4/c1-11(2,3)19-10(16)15-7-13(6-14)5-12(15,8-17-4)9-18-13/h5-9H2,1-4H3
InChIKeyNECWKVBGZAAOJZ-UHFFFAOYSA-N
XLogP2.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.22
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 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 165453948
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 174039842
tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156704529
tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176940212
tert-butyl 7-oxa-10-azadispiro[2.1.25.33]decane-10-carboxylate
CID 139026509
1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
CID 170330703
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
tert-butyl 4,4-difluoro-2-(3-methoxyoxiran-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 134571057
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 170914934) is tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is COCC12COC(CI)(CN1C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is NECWKVBGZAAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INO4/c1-11(2,3)19-10(16)15-7-13(6-14)5-12(15,8-17-4)9-18-13/h5-9H2,1-4H3.
What are the key properties of tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(iodomethyl)-4-(methoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 170914934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).