ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate

C24H28N2O6 — CID 100719321

IUPACethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)ccc1OC(C)C
InChIInChI=1S/C24H28N2O6/c1-4-31-22(27)20-15-18(9-12-21(20)32-16(2)3)25-23(28)24(13-5-6-14-24)17-7-10-19(11-8-17)26(29)30/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,28)
InChIKeyZTRWHUFMXYEVDS-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.01
Rot. Bonds8

About ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate

ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate (PubChem CID 100719321) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
PubChem CID100719321
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)ccc1OC(C)C
InChIInChI=1S/C24H28N2O6/c1-4-31-22(27)20-15-18(9-12-21(20)32-16(2)3)25-23(28)24(13-5-6-14-24)17-7-10-19(11-8-17)26(29)30/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,28)
InChIKeyZTRWHUFMXYEVDS-UHFFFAOYSA-N
XLogP5.01
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
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

ethyl 5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100745624
methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100744886
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100746593
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
N-(3-methyl-4-propoxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659685
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 133179608
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
1-(4-methylphenyl)-N-(3-methyl-4-propan-2-yloxyphenyl)cyclohexane-1-carboxamide
CID 100672535
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The IUPAC name of ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate (CID 100719321) is ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate is CCOC(=O)c1cc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)ccc1OC(C)C.
What is the InChIKey of ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate?
The InChIKey is ZTRWHUFMXYEVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-31-22(27)20-15-18(9-12-21(20)32-16(2)3)25-23(28)24(13-5-6-14-24)17-7-10-19(11-8-17)26(29)30/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,25,28).
What are the key properties of ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate?
ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate has a molecular weight of 440.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 100719321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).