N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide

C9H15NO4 — CID 10821940

IUPACN-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide
SMILESCO[C@@H]1C(NC(C)=O)[C@H](OC)[C@H]2O[C@H]21
InChIInChI=1S/C9H15NO4/c1-4(11)10-5-6(12-2)8-9(14-8)7(5)13-3/h5-9H,1-3H3,(H,10,11)/t5?,6-,7+,8+,9-
InChIKeyCXECLONGQYBQBW-RQOWMOBWSA-N
MW201.22 g/mol
LogP-0.70
Rot. Bonds3

About N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide

N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide (PubChem CID 10821940) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide
PubChem CID10821940
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC NameN-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide
SMILESCO[C@@H]1C(NC(C)=O)[C@H](OC)[C@H]2O[C@H]21
InChIInChI=1S/C9H15NO4/c1-4(11)10-5-6(12-2)8-9(14-8)7(5)13-3/h5-9H,1-3H3,(H,10,11)/t5?,6-,7+,8+,9-
InChIKeyCXECLONGQYBQBW-RQOWMOBWSA-N
XLogP-0.70
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide?
The IUPAC name of N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide (CID 10821940) is N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide?
The canonical SMILES for N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide is CO[C@@H]1C(NC(C)=O)[C@H](OC)[C@H]2O[C@H]21.
What is the InChIKey of N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide?
The InChIKey is CXECLONGQYBQBW-RQOWMOBWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4(11)10-5-6(12-2)8-9(14-8)7(5)13-3/h5-9H,1-3H3,(H,10,11)/t5?,6-,7+,8+,9-.
What are the key properties of N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide?
N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide has a molecular weight of 201.22 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R,5S)-2,4-dimethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]acetamide is sourced from PubChem (CID 10821940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).