ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate

C16H19N3O5 — CID 875137

IUPACethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H19N3O5/c1-2-24-16(21)18-11-9-17(10-12-18)15(20)8-5-13-3-6-14(7-4-13)19(22)23/h3-8H,2,9-12H2,1H3/b8-5+
InChIKeyPSJYUBJUTJMAFS-VMPITWQZSA-N
MW333.34 g/mol
LogP1.91
Rot. Bonds4

About ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 875137) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate
PubChem CID875137
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H19N3O5/c1-2-24-16(21)18-11-9-17(10-12-18)15(20)8-5-13-3-6-14(7-4-13)19(22)23/h3-8H,2,9-12H2,1H3/b8-5+
InChIKeyPSJYUBJUTJMAFS-VMPITWQZSA-N
XLogP1.91
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate (CID 875137) is ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is PSJYUBJUTJMAFS-VMPITWQZSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-2-24-16(21)18-11-9-17(10-12-18)15(20)8-5-13-3-6-14(7-4-13)19(22)23/h3-8H,2,9-12H2,1H3/b8-5+.
What are the key properties of ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 875137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).