ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate

C14H25NO4 — CID 10588190

IUPACethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate
SMILESCCC[C@@H]1CCC[C@](CC(=O)OCC)(C[N+](=O)[O-])C1
InChIInChI=1S/C14H25NO4/c1-3-6-12-7-5-8-14(9-12,11-15(17)18)10-13(16)19-4-2/h12H,3-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyOUBYLCMEEZTZEF-OCCSQVGLSA-N
MW271.36 g/mol
LogP3.19
Rot. Bonds7

About ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate

ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate (PubChem CID 10588190) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate
PubChem CID10588190
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate
SMILESCCC[C@@H]1CCC[C@](CC(=O)OCC)(C[N+](=O)[O-])C1
InChIInChI=1S/C14H25NO4/c1-3-6-12-7-5-8-14(9-12,11-15(17)18)10-13(16)19-4-2/h12H,3-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyOUBYLCMEEZTZEF-OCCSQVGLSA-N
XLogP3.19
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate (CID 10588190) is ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate is CCC[C@@H]1CCC[C@](CC(=O)OCC)(C[N+](=O)[O-])C1.
What is the InChIKey of ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate?
The InChIKey is OUBYLCMEEZTZEF-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-6-12-7-5-8-14(9-12,11-15(17)18)10-13(16)19-4-2/h12H,3-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate?
ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate has a molecular weight of 271.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R)-1-(nitromethyl)-3-propylcyclohexyl]acetate is sourced from PubChem (CID 10588190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).