(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane

C10H18IN — CID 155147769

IUPAC(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1[C@H]2CC[C@H](C2)N1I
InChIInChI=1S/C10H18IN/c1-10(2,3)9-7-4-5-8(6-7)12(9)11/h7-9H,4-6H2,1-3H3/t7-,8+,9?/m0/s1
InChIKeyBNXFRBBAYCSYOH-ZQTLJVIJSA-N
MW279.17 g/mol
LogP3.24
Rot. Bonds

About (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane

(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane (PubChem CID 155147769) has the molecular formula C10H18IN and a molecular weight of 279.17 g/mol. Its IUPAC name is (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane
PubChem CID155147769
Molecular FormulaC10H18IN
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1[C@H]2CC[C@H](C2)N1I
InChIInChI=1S/C10H18IN/c1-10(2,3)9-7-4-5-8(6-7)12(9)11/h7-9H,4-6H2,1-3H3/t7-,8+,9?/m0/s1
InChIKeyBNXFRBBAYCSYOH-ZQTLJVIJSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
CID 157364347
3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane
CID 171594433
2,3-ditert-butyl-2-azabicyclo[2.2.2]octane
CID 71075636
5-tert-butylbicyclo[2.1.1]hexane
CID 140587712
(4S)-2,3-dimethyl-2-azabicyclo[2.2.1]heptane
CID 129108201
1,3-ditert-butylcyclopentane;ethane
CID 161179598
2-tert-butyl-3-phenyl-2-azabicyclo[2.2.1]heptane
CID 157105179
(2R)-2-tert-butylbicyclo[2.2.2]octane
CID 153289737
(3R)-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
CID 89434444
2-ethyl-3-methyl-2-azabicyclo[2.2.1]heptane
CID 90937023
(1R,4R)-5-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
CID 170383307
(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)methanamine
CID 117050508

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane (CID 155147769) is (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane is CC(C)(C)C1[C@H]2CC[C@H](C2)N1I.
What is the InChIKey of (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane?
The InChIKey is BNXFRBBAYCSYOH-ZQTLJVIJSA-N. The full InChI is InChI=1S/C10H18IN/c1-10(2,3)9-7-4-5-8(6-7)12(9)11/h7-9H,4-6H2,1-3H3/t7-,8+,9?/m0/s1.
What are the key properties of (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane?
(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane has a molecular weight of 279.17 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 155147769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).