ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate

C16H21N3O5 — CID 2944448

IUPACethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H21N3O5/c1-3-24-16(21)18-10-8-17(9-11-18)15(20)12(2)13-4-6-14(7-5-13)19(22)23/h4-7,12H,3,8-11H2,1-2H3
InChIKeyMFKUZUVQIAKGFF-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.00
Rot. Bonds4

About ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate

ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 2944448) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
PubChem CID2944448
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nameethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H21N3O5/c1-3-24-16(21)18-10-8-17(9-11-18)15(20)12(2)13-4-6-14(7-5-13)19(22)23/h4-7,12H,3,8-11H2,1-2H3
InChIKeyMFKUZUVQIAKGFF-UHFFFAOYSA-N
XLogP2.00
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
3-Methyl-1-[4-(3-nitrobenzyl)piperazin-1-yl]butan-1-one
CID 773331
Ethyl 4-[2-(2-nitrophenyl)acetyl]piperazinecarboxylate
CID 951621
1-(2-Fluorophenyl)-4-[2-(4-nitrophenyl)propanoyl]piperazine
CID 2944230
1-[2-(4-Nitrophenyl)propanoyl]pyrrolidine
CID 2944521
N-Methyl-2-(4-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10248394
N-Methyl-2-(4-nitro-phenyl)-N-(2-pyrrolidin-1-yl-ethyl)-acetamide
CID 398839
1-({4-Nitrophenyl}methyl)-4-(phenylacetyl)piperazine
CID 874059
Ethyl 4-[3-(4-nitrophenyl)acryloyl]-1-piperazinecarboxylate
CID 875137
Ethyl 4-{[1-(4-nitrobenzoyl)-4-piperidinyl]carbonyl}-1-piperazinecarboxylate
CID 2940451
2-(4-nitrophenyl)-N-(2,2,6,6-tetramethyl-4-piperidinyl)propanamide
CID 2944026
Ethyl 1-[2-(4-nitrophenyl)propanoyl]-4-piperidinecarboxylate
CID 2944105

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate (CID 2944448) is ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is MFKUZUVQIAKGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-24-16(21)18-10-8-17(9-11-18)15(20)12(2)13-4-6-14(7-5-13)19(22)23/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2944448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).