tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

C17H26INO3 — CID 163640769

IUPACtert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)I)[C@@H]2CC[C@H]1[C@H](CC1CC1)C2
InChIInChI=1S/C17H26INO3/c1-17(2,3)22-16(21)19-13-7-6-11(14(19)15(18)20)9-12(13)8-10-4-5-10/h10-14H,4-9H2,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyIEBHSUURGFAOQQ-MQYQWHSLSA-N
MW419.30 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 163640769) has the molecular formula C17H26INO3 and a molecular weight of 419.30 g/mol. Its IUPAC name is tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID163640769
Molecular FormulaC17H26INO3
Molecular Weight419.30 g/mol
Exact Mass419.10
IUPAC Nametert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)I)[C@@H]2CC[C@H]1[C@H](CC1CC1)C2
InChIInChI=1S/C17H26INO3/c1-17(2,3)22-16(21)19-13-7-6-11(14(19)15(18)20)9-12(13)8-10-4-5-10/h10-14H,4-9H2,1-3H3/t11-,12-,13+,14+/m1/s1
InChIKeyIEBHSUURGFAOQQ-MQYQWHSLSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 156569489
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130252816
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 163640769) is tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)I)[C@@H]2CC[C@H]1[C@H](CC1CC1)C2.
What is the InChIKey of tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is IEBHSUURGFAOQQ-MQYQWHSLSA-N. The full InChI is InChI=1S/C17H26INO3/c1-17(2,3)22-16(21)19-13-7-6-11(14(19)15(18)20)9-12(13)8-10-4-5-10/h10-14H,4-9H2,1-3H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 419.30 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4R,6R)-3-carboniodidoyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 163640769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).