ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate

C13H21NO6 — CID 11108945

IUPACethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate
SMILESCCOC(=O)CC[C@H]1CC(=O)C[C@@H](OC)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO6/c1-4-20-12(16)6-5-9-7-10(15)8-11(19-3)13(9,2)14(17)18/h9,11H,4-8H2,1-3H3/t9-,11+,13+/m0/s1
InChIKeyIARBXFXYKLWQIP-UFGOTCBOSA-N
MW287.31 g/mol
LogP1.36
Rot. Bonds6

About ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate

ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate (PubChem CID 11108945) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate
PubChem CID11108945
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nameethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate
SMILESCCOC(=O)CC[C@H]1CC(=O)C[C@@H](OC)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO6/c1-4-20-12(16)6-5-9-7-10(15)8-11(19-3)13(9,2)14(17)18/h9,11H,4-8H2,1-3H3/t9-,11+,13+/m0/s1
InChIKeyIARBXFXYKLWQIP-UFGOTCBOSA-N
XLogP1.36
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate?
The IUPAC name of ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate (CID 11108945) is ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate is CCOC(=O)CC[C@H]1CC(=O)C[C@@H](OC)[C@]1(C)[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate?
The InChIKey is IARBXFXYKLWQIP-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H21NO6/c1-4-20-12(16)6-5-9-7-10(15)8-11(19-3)13(9,2)14(17)18/h9,11H,4-8H2,1-3H3/t9-,11+,13+/m0/s1.
What are the key properties of ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate?
ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate has a molecular weight of 287.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate is sourced from PubChem (CID 11108945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).