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

C12H17NO5 — CID 154867362

IUPAC(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@@H]21)C1COCCO1
InChIInChI=1S/C12H17NO5/c14-11(10-5-17-1-2-18-10)13-9-4-8(12(15)16)6-3-7(6)9/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10?/m1/s1
InChIKeyFFXBSFLOKBSMAG-WUQLENLQSA-N
MW255.27 g/mol
LogP-0.37
Rot. Bonds3

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

(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 154867362) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID154867362
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@@H]21)C1COCCO1
InChIInChI=1S/C12H17NO5/c14-11(10-5-17-1-2-18-10)13-9-4-8(12(15)16)6-3-7(6)9/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10?/m1/s1
InChIKeyFFXBSFLOKBSMAG-WUQLENLQSA-N
XLogP-0.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid (CID 154867362) is (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid is O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@@H]21)C1COCCO1.
What is the InChIKey of (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is FFXBSFLOKBSMAG-WUQLENLQSA-N. The full InChI is InChI=1S/C12H17NO5/c14-11(10-5-17-1-2-18-10)13-9-4-8(12(15)16)6-3-7(6)9/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,8-,9+,10?/m1/s1.
What are the key properties of (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-(1,4-dioxane-2-carbonylamino)bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 154867362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).