ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate

C17H19N3O5 — CID 168526324

IUPACethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccco3)c2)CC1
InChIInChI=1S/C17H19N3O5/c1-2-24-17(21)19-9-7-18(8-10-19)13-5-6-15(20(22)23)14(12-13)16-4-3-11-25-16/h3-6,11-12H,2,7-10H2,1H3
InChIKeyODCQJBQKAHLPRC-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate (PubChem CID 168526324) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
PubChem CID168526324
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Nameethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccco3)c2)CC1
InChIInChI=1S/C17H19N3O5/c1-2-24-17(21)19-9-7-18(8-10-19)13-5-6-15(20(22)23)14(12-13)16-4-3-11-25-16/h3-6,11-12H,2,7-10H2,1H3
InChIKeyODCQJBQKAHLPRC-UHFFFAOYSA-N
XLogP3.13
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.13
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

ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 169333675
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
CID 67907027
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-[4-(furan-2-yl)benzoyl]piperazine-1-carboxylate
CID 71690378
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 133350750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate (CID 168526324) is ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccco3)c2)CC1.
What is the InChIKey of ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is ODCQJBQKAHLPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-2-24-17(21)19-9-7-18(8-10-19)13-5-6-15(20(22)23)14(12-13)16-4-3-11-25-16/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168526324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).