ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate

C18H32N2O4 — CID 118662341

IUPACethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC(C2CCCC2)(N(C)C)CC1
InChIInChI=1S/C18H32N2O4/c1-4-24-16(21)13-17(14-20(22)23)9-11-18(12-10-17,19(2)3)15-7-5-6-8-15/h15H,4-14H2,1-3H3
InChIKeyVSMFBBGYIIFYSG-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.27
Rot. Bonds7

About ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate

ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate (PubChem CID 118662341) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate
PubChem CID118662341
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nameethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC(C2CCCC2)(N(C)C)CC1
InChIInChI=1S/C18H32N2O4/c1-4-24-16(21)13-17(14-20(22)23)9-11-18(12-10-17,19(2)3)15-7-5-6-8-15/h15H,4-14H2,1-3H3
InChIKeyVSMFBBGYIIFYSG-UHFFFAOYSA-N
XLogP3.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.27
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

Ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane
CID 158324517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate (CID 118662341) is ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate is CCOC(=O)CC1(C[N+](=O)[O-])CCC(C2CCCC2)(N(C)C)CC1.
What is the InChIKey of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate?
The InChIKey is VSMFBBGYIIFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-4-24-16(21)13-17(14-20(22)23)9-11-18(12-10-17,19(2)3)15-7-5-6-8-15/h15H,4-14H2,1-3H3.
What are the key properties of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate?
ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate has a molecular weight of 340.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate is sourced from PubChem (CID 118662341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).