(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate

C17H21NO6 — CID 58557205

IUPAC(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
SMILESCCOC(=O)C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1CC
InChIInChI=1S/C17H21NO6/c1-3-11-9-14(10-15(11)17(20)23-4-2)24-16(19)12-5-7-13(8-6-12)18(21)22/h5-8,11,14-15H,3-4,9-10H2,1-2H3
InChIKeyKBKMGKRISRHOCA-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.12
Rot. Bonds6

About (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate

(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate (PubChem CID 58557205) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
PubChem CID58557205
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
SMILESCCOC(=O)C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1CC
InChIInChI=1S/C17H21NO6/c1-3-11-9-14(10-15(11)17(20)23-4-2)24-16(19)12-5-7-13(8-6-12)18(21)22/h5-8,11,14-15H,3-4,9-10H2,1-2H3
InChIKeyKBKMGKRISRHOCA-UHFFFAOYSA-N
XLogP3.12
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.12
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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Related Compounds

(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
CID 167395621
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
CID 170580589
[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
CID 169267447
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
(4-ethoxycarbonyl-4-methylcyclohexyl) 4-nitrobenzoate;ethyl 1,4-dimethylcyclohexane-1-carboxylate;4-hydroxy-1-methylcyclohexane-1-carboxylic acid
CID 158434680
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate?
The IUPAC name of (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate (CID 58557205) is (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate.
What is the SMILES notation for (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate?
The canonical SMILES for (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate is CCOC(=O)C1CC(OC(=O)c2ccc([N+](=O)[O-])cc2)CC1CC.
What is the InChIKey of (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate?
The InChIKey is KBKMGKRISRHOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-11-9-14(10-15(11)17(20)23-4-2)24-16(19)12-5-7-13(8-6-12)18(21)22/h5-8,11,14-15H,3-4,9-10H2,1-2H3.
What are the key properties of (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate?
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate has a molecular weight of 335.36 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate is sourced from PubChem (CID 58557205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).