3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid

C13H23NO2 — CID 50932554

IUPAC3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2CCC(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-12(2)6-10-7-13(3,8-12)9-14(10)5-4-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)/t10-,13+/m1/s1
InChIKeyXFLWJYVXLKHIOV-MFKMUULPSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds3

About 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid

3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid (PubChem CID 50932554) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
PubChem CID50932554
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2CCC(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-12(2)6-10-7-13(3,8-12)9-14(10)5-4-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)/t10-,13+/m1/s1
InChIKeyXFLWJYVXLKHIOV-MFKMUULPSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid with MolForge

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Related Compounds

3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
CID 2502625
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072
2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]acetic acid
CID 82042880
(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 98126003
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile
CID 7859074
(2S)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-2-ol
CID 124723853
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
CID 2375158
2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
CID 7673906
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
CID 20991971
(1S,5R)-1,3,3,6-tetramethyl-6-azabicyclo[3.2.1]octane
CID 59895923
1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 130848658

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid?
The IUPAC name of 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid (CID 50932554) is 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid?
The canonical SMILES for 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid is CC1(C)C[C@@H]2C[C@](C)(CN2CCC(=O)O)C1.
What is the InChIKey of 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid?
The InChIKey is XFLWJYVXLKHIOV-MFKMUULPSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(2)6-10-7-13(3,8-12)9-14(10)5-4-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)/t10-,13+/m1/s1.
What are the key properties of 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid?
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid is sourced from PubChem (CID 50932554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).