2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid

C13H23NO3 — CID 146433979

IUPAC2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid
SMILESCCC(C)(C[C@@]12CC[C@@H](CN(C)C1)O2)C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-12(2,11(15)16)8-13-6-5-10(17-13)7-14(3)9-13/h10H,4-9H2,1-3H3,(H,15,16)/t10-,12?,13-/m0/s1
InChIKeyUOQRJOFIACAYFD-VLIRHVTKSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds4

About 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid

2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid (PubChem CID 146433979) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid
PubChem CID146433979
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid
SMILESCCC(C)(C[C@@]12CC[C@@H](CN(C)C1)O2)C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-12(2,11(15)16)8-13-6-5-10(17-13)7-14(3)9-13/h10H,4-9H2,1-3H3,(H,15,16)/t10-,12?,13-/m0/s1
InChIKeyUOQRJOFIACAYFD-VLIRHVTKSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid (CID 146433979) is 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid is CCC(C)(C[C@@]12CC[C@@H](CN(C)C1)O2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid?
The InChIKey is UOQRJOFIACAYFD-VLIRHVTKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-12(2,11(15)16)8-13-6-5-10(17-13)7-14(3)9-13/h10H,4-9H2,1-3H3,(H,15,16)/t10-,12?,13-/m0/s1.
What are the key properties of 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid?
2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid is sourced from PubChem (CID 146433979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).