ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate

C14H18FN3O4 — CID 2938659

IUPACethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1C
InChIInChI=1S/C14H18FN3O4/c1-3-22-14(19)17-7-6-16(9-10(17)2)13-5-4-11(18(20)21)8-12(13)15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyUYVIJNWQOVJXGK-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.40
Rot. Bonds3

About ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate

ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 2938659) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate
PubChem CID2938659
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Nameethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1C
InChIInChI=1S/C14H18FN3O4/c1-3-22-14(19)17-7-6-16(9-10(17)2)13-5-4-11(18(20)21)8-12(13)15/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyUYVIJNWQOVJXGK-UHFFFAOYSA-N
XLogP2.40
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate (CID 2938659) is ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1C.
What is the InChIKey of ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is UYVIJNWQOVJXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4/c1-3-22-14(19)17-7-6-16(9-10(17)2)13-5-4-11(18(20)21)8-12(13)15/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate?
ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-nitrophenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 2938659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).