(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid

C13H16N2O4 — CID 154868403

IUPAC(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1nocc1CC(=O)N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21
InChIInChI=1S/C13H16N2O4/c1-6-7(5-19-15-6)2-12(16)14-11-4-10(13(17)18)8-3-9(8)11/h5,8-11H,2-4H2,1H3,(H,14,16)(H,17,18)/t8-,9+,10-,11+/m0/s1
InChIKeyATNWACZEYDMZON-ZRUFSTJUSA-N
MW264.28 g/mol
LogP0.75
Rot. Bonds4

About (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 154868403) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID154868403
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1nocc1CC(=O)N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21
InChIInChI=1S/C13H16N2O4/c1-6-7(5-19-15-6)2-12(16)14-11-4-10(13(17)18)8-3-9(8)11/h5,8-11H,2-4H2,1H3,(H,14,16)(H,17,18)/t8-,9+,10-,11+/m0/s1
InChIKeyATNWACZEYDMZON-ZRUFSTJUSA-N
XLogP0.75
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid (CID 154868403) is (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid is Cc1nocc1CC(=O)N[C@@H]1C[C@H](C(=O)O)[C@H]2C[C@H]21.
What is the InChIKey of (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is ATNWACZEYDMZON-ZRUFSTJUSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-6-7(5-19-15-6)2-12(16)14-11-4-10(13(17)18)8-3-9(8)11/h5,8-11H,2-4H2,1H3,(H,14,16)(H,17,18)/t8-,9+,10-,11+/m0/s1.
What are the key properties of (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-4-[[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 154868403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).