ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid

C16H20F2N2O6 — CID 2846018

IUPACethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(Cc2ccc(F)cc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H18F2N2O2.C2H2O4/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)9-13(11)16;3-1(4)2(5)6/h3-4,9H,2,5-8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyQMTJEKLDLSGDFO-UHFFFAOYSA-N
MW374.34 g/mol
LogP1.39
Rot. Bonds3

About ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid

ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid (PubChem CID 2846018) has the molecular formula C16H20F2N2O6 and a molecular weight of 374.34 g/mol. Its IUPAC name is ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid
PubChem CID2846018
Molecular FormulaC16H20F2N2O6
Molecular Weight374.34 g/mol
Exact Mass374.13
IUPAC Nameethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid
SMILESCCOC(=O)N1CCN(Cc2ccc(F)cc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C14H18F2N2O2.C2H2O4/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)9-13(11)16;3-1(4)2(5)6/h3-4,9H,2,5-8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyQMTJEKLDLSGDFO-UHFFFAOYSA-N
XLogP1.39
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
N-benzyl-2-[(3-fluorophenyl)methyl-methylamino]acetamide;oxalic acid
CID 16246770
1-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17365985
2-(4-Fluoro-benzylamino)-1-(4-methyl-piperidin-1-yl)-propan-1-one
CID 24746795
2-(4-Fluoro-benzylamino)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 24761068
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
[2-Fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609727
1-(4-Fluoro-benzyl)-piperidine-4-carboxylic acid benzyl-methyl-amide
CID 651305

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid (CID 2846018) is ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid is CCOC(=O)N1CCN(Cc2ccc(F)cc2F)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid?
The InChIKey is QMTJEKLDLSGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2.C2H2O4/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(15)9-13(11)16;3-1(4)2(5)6/h3-4,9H,2,5-8,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid?
ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid has a molecular weight of 374.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 2846018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).