prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate

C17H21N3O6 — CID 139910537

IUPACprop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(C(=O)OC)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21N3O6/c1-3-12-26-17(22)19-10-8-18(9-11-19)15(16(21)25-2)13-4-6-14(7-5-13)20(23)24/h3-7,15H,1,8-12H2,2H3
InChIKeyZXAOERYXMXSUKZ-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.75
Rot. Bonds6

About prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate

prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 139910537) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID139910537
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameprop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(C(=O)OC)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H21N3O6/c1-3-12-26-17(22)19-10-8-18(9-11-19)15(16(21)25-2)13-4-6-14(7-5-13)20(23)24/h3-7,15H,1,8-12H2,2H3
InChIKeyZXAOERYXMXSUKZ-UHFFFAOYSA-N
XLogP1.75
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylpiperazin-1-yl)-2-(4-nitrophenyl)acetic acid
CID 84751162
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586
prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661
prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
CID 102422638
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 46687858

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 139910537) is prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(C(=O)OC)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is ZXAOERYXMXSUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-12-26-17(22)19-10-8-18(9-11-19)15(16(21)25-2)13-4-6-14(7-5-13)20(23)24/h3-7,15H,1,8-12H2,2H3.
What are the key properties of prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate?
prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 139910537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).