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

C19H35N3O6 — CID 158324517

IUPACethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC(C2CCCC2)(N(C)C)CC1.C[N+](=O)[O-]
InChIInChI=1S/C18H32N2O4.CH3NO2/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;1-2(3)4/h15H,4-14H2,1-3H3;1H3
InChIKeyGPGBEKJYUYKDGC-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.16
Rot. Bonds7

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

ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane (PubChem CID 158324517) has the molecular formula C19H35N3O6 and a molecular weight of 401.50 g/mol. Its IUPAC name is ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane.

Molecular Properties

Compound Nameethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane
PubChem CID158324517
Molecular FormulaC19H35N3O6
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Nameethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC(C2CCCC2)(N(C)C)CC1.C[N+](=O)[O-]
InChIInChI=1S/C18H32N2O4.CH3NO2/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;1-2(3)4/h15H,4-14H2,1-3H3;1H3
InChIKeyGPGBEKJYUYKDGC-UHFFFAOYSA-N
XLogP3.16
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane?
The IUPAC name of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane (CID 158324517) is ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane.
What is the SMILES notation for ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane?
The canonical SMILES for ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane is CCOC(=O)CC1(C[N+](=O)[O-])CCC(C2CCCC2)(N(C)C)CC1.C[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane?
The InChIKey is GPGBEKJYUYKDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4.CH3NO2/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;1-2(3)4/h15H,4-14H2,1-3H3;1H3.
What are the key properties of ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane?
ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane has a molecular weight of 401.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclopentyl-4-(dimethylamino)-1-(nitromethyl)cyclohexyl]acetate;nitromethane is sourced from PubChem (CID 158324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).