ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate

C11H17NO5 — CID 11673170

IUPACethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate
SMILESCCOC(=O)C[C@H]([C@H]1CCCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C11H17NO5/c1-2-17-11(14)7-10(12(15)16)8-4-3-5-9(13)6-8/h8,10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyWAFDCPGJGXVTEN-WCBMZHEXSA-N
MW243.26 g/mol
LogP1.34
Rot. Bonds5

About ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate

ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate (PubChem CID 11673170) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate
PubChem CID11673170
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate
SMILESCCOC(=O)C[C@H]([C@H]1CCCC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C11H17NO5/c1-2-17-11(14)7-10(12(15)16)8-4-3-5-9(13)6-8/h8,10H,2-7H2,1H3/t8-,10+/m0/s1
InChIKeyWAFDCPGJGXVTEN-WCBMZHEXSA-N
XLogP1.34
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
CID 101374572
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid
CID 54072750
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11218403
3-bromocyclohexan-1-one;ethyl acetate
CID 70266524
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
methyl (2S)-2-hydroxy-2-[(1R)-3-oxocyclopentyl]acetate
CID 11629667

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate?
The IUPAC name of ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate (CID 11673170) is ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate?
The canonical SMILES for ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate is CCOC(=O)C[C@H]([C@H]1CCCC(=O)C1)[N+](=O)[O-].
What is the InChIKey of ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate?
The InChIKey is WAFDCPGJGXVTEN-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-17-11(14)7-10(12(15)16)8-4-3-5-9(13)6-8/h8,10H,2-7H2,1H3/t8-,10+/m0/s1.
What are the key properties of ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate?
ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate has a molecular weight of 243.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate is sourced from PubChem (CID 11673170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).