[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate

C13H23NO2 — CID 91750070

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9?,10-,11+,12?
InChIKeyOGQXAZJUVVPCRL-WSVSKBAQSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds3

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate (PubChem CID 91750070) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate
PubChem CID91750070
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9?,10-,11+,12?
InChIKeyOGQXAZJUVVPCRL-WSVSKBAQSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate (CID 91750070) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate?
The InChIKey is OGQXAZJUVVPCRL-WSVSKBAQSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9?,10-,11+,12?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate has a molecular weight of 225.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 91750070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).