methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate

C19H20FN3O4 — CID 1482209

IUPACmethyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O4/c1-27-19(24)16-3-2-4-18(23(25)26)17(16)13-21-9-11-22(12-10-21)15-7-5-14(20)6-8-15/h2-8H,9-13H2,1H3
InChIKeyAUSDNLSXUAWTAE-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate

methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate (PubChem CID 1482209) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
PubChem CID1482209
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O4/c1-27-19(24)16-3-2-4-18(23(25)26)17(16)13-21-9-11-22(12-10-21)15-7-5-14(20)6-8-15/h2-8H,9-13H2,1H3
InChIKeyAUSDNLSXUAWTAE-UHFFFAOYSA-N
XLogP2.84
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.84
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

methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17116332
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7037118
2-[2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methoxy-4-oxo-1-pyridinyl]-N-(3-nitrophenyl)acetamide
CID 27451939
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30937139
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-nitrobenzamide
CID 16825838
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425
1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 782911
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate (CID 1482209) is methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
The InChIKey is AUSDNLSXUAWTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-27-19(24)16-3-2-4-18(23(25)26)17(16)13-21-9-11-22(12-10-21)15-7-5-14(20)6-8-15/h2-8H,9-13H2,1H3.
What are the key properties of methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate?
methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate has a molecular weight of 373.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate is sourced from PubChem (CID 1482209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).