ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate

C20H21N3O7 — CID 16962526

IUPACethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-2-29-20(26)14-10-13(11-16(12-14)23(27)28)18(24)21-15-5-7-22(8-6-15)19(25)17-4-3-9-30-17/h3-4,9-12,15H,2,5-8H2,1H3,(H,21,24)
InChIKeyDTEXIJFKYOTOMA-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.40
Rot. Bonds6

About ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 16962526) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
PubChem CID16962526
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Nameethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-2-29-20(26)14-10-13(11-16(12-14)23(27)28)18(24)21-15-5-7-22(8-6-15)19(25)17-4-3-9-30-17/h3-4,9-12,15H,2,5-8H2,1H3,(H,21,24)
InChIKeyDTEXIJFKYOTOMA-UHFFFAOYSA-N
XLogP2.40
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
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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Related Compounds

N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
CID 134000280
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 16613592
N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-nitrothiophene-2-carboxamide
CID 16613614
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(2-nitrophenyl)acetamide
CID 16606697
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate (CID 16962526) is ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is DTEXIJFKYOTOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-2-29-20(26)14-10-13(11-16(12-14)23(27)28)18(24)21-15-5-7-22(8-6-15)19(25)17-4-3-9-30-17/h3-4,9-12,15H,2,5-8H2,1H3,(H,21,24).
What are the key properties of ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 16962526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).