(1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid

C11H16FNO3 — CID 66908259

IUPAC(1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)C(=O)N[C@@]1(C(=O)O)C[C@@H](F)[C@H]2C[C@H]21
InChIInChI=1S/C11H16FNO3/c1-5(2)9(14)13-11(10(15)16)4-8(12)6-3-7(6)11/h5-8H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8+,11-/m0/s1
InChIKeyZLERNBORSQHBDE-RFOGZPIASA-N
MW229.25 g/mol
LogP0.96
Rot. Bonds3

About (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66908259) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID66908259
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)C(=O)N[C@@]1(C(=O)O)C[C@@H](F)[C@H]2C[C@H]21
InChIInChI=1S/C11H16FNO3/c1-5(2)9(14)13-11(10(15)16)4-8(12)6-3-7(6)11/h5-8H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8+,11-/m0/s1
InChIKeyZLERNBORSQHBDE-RFOGZPIASA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid (CID 66908259) is (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)C(=O)N[C@@]1(C(=O)O)C[C@@H](F)[C@H]2C[C@H]21.
What is the InChIKey of (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is ZLERNBORSQHBDE-RFOGZPIASA-N. The full InChI is InChI=1S/C11H16FNO3/c1-5(2)9(14)13-11(10(15)16)4-8(12)6-3-7(6)11/h5-8H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8+,11-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 229.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-fluoro-2-(2-methylpropanoylamino)bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66908259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).