[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate

C14H18FN3O3 — CID 62681347

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
SMILESCN1CCN(C(=O)COC(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C14H18FN3O3/c1-17-4-6-18(7-5-17)13(19)9-21-14(20)10-2-3-12(16)11(15)8-10/h2-3,8H,4-7,9,16H2,1H3
InChIKeyHLFYSMXWQJQWEA-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.34
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate (PubChem CID 62681347) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
PubChem CID62681347
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
SMILESCN1CCN(C(=O)COC(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C14H18FN3O3/c1-17-4-6-18(7-5-17)13(19)9-21-14(20)10-2-3-12(16)11(15)8-10/h2-3,8H,4-7,9,16H2,1H3
InChIKeyHLFYSMXWQJQWEA-UHFFFAOYSA-N
XLogP0.34
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate
CID 61323119
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 65456589
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 18158083
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 104831403
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate (CID 62681347) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate is CN1CCN(C(=O)COC(=O)c2ccc(N)c(F)c2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate?
The InChIKey is HLFYSMXWQJQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-17-4-6-18(7-5-17)13(19)9-21-14(20)10-2-3-12(16)11(15)8-10/h2-3,8H,4-7,9,16H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate has a molecular weight of 295.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate is sourced from PubChem (CID 62681347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).