(1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C10H17FN2O2 — CID 155047194

IUPAC(1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[C@@]12CC[C@@](C)([C@H](F)[C@H](N)C1)N2C(=O)O
InChIInChI=1S/C10H17FN2O2/c1-9-3-4-10(2,13(9)8(14)15)7(11)6(12)5-9/h6-7H,3-5,12H2,1-2H3,(H,14,15)/t6-,7-,9-,10+/m1/s1
InChIKeyXEHHSFLUROUXKW-ZXZZCXTASA-N
MW216.26 g/mol
LogP1.35
Rot. Bonds

About (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155047194) has the molecular formula C10H17FN2O2 and a molecular weight of 216.26 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155047194
Molecular FormulaC10H17FN2O2
Molecular Weight216.26 g/mol
Exact Mass216.13
IUPAC Name(1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[C@@]12CC[C@@](C)([C@H](F)[C@H](N)C1)N2C(=O)O
InChIInChI=1S/C10H17FN2O2/c1-9-3-4-10(2,13(9)8(14)15)7(11)6(12)5-9/h6-7H,3-5,12H2,1-2H3,(H,14,15)/t6-,7-,9-,10+/m1/s1
InChIKeyXEHHSFLUROUXKW-ZXZZCXTASA-N
XLogP1.35
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155047194) is (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C[C@@]12CC[C@@](C)([C@H](F)[C@H](N)C1)N2C(=O)O.
What is the InChIKey of (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is XEHHSFLUROUXKW-ZXZZCXTASA-N. The full InChI is InChI=1S/C10H17FN2O2/c1-9-3-4-10(2,13(9)8(14)15)7(11)6(12)5-9/h6-7H,3-5,12H2,1-2H3,(H,14,15)/t6-,7-,9-,10+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-amino-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155047194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).