methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate

C10H17NO2 — CID 67974121

IUPACmethyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1N
InChIInChI=1S/C10H17NO2/c1-13-10(12)8-6-2-4-7(5-3-6)9(8)11/h6-9H,2-5,11H2,1H3/t6?,7?,8-,9-/m0/s1
InChIKeyKNPLGHZLVZHFSD-PEBLOWIWSA-N
MW183.25 g/mol
LogP0.92
Rot. Bonds1

About methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 67974121) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
PubChem CID67974121
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1N
InChIInChI=1S/C10H17NO2/c1-13-10(12)8-6-2-4-7(5-3-6)9(8)11/h6-9H,2-5,11H2,1H3/t6?,7?,8-,9-/m0/s1
InChIKeyKNPLGHZLVZHFSD-PEBLOWIWSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate (CID 67974121) is methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1N.
What is the InChIKey of methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KNPLGHZLVZHFSD-PEBLOWIWSA-N. The full InChI is InChI=1S/C10H17NO2/c1-13-10(12)8-6-2-4-7(5-3-6)9(8)11/h6-9H,2-5,11H2,1H3/t6?,7?,8-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 67974121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).